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MICROSOURCE-ZINC03978829

 MMsINC code: MMs02189440
Type: Neutral
Formula: C30H48O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C(O)=O)C)C)C1(C)C)
C
InChI:   InChI=1/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23+,24+,27+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.62175  SlogP: 7.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188221  Sterimol/B1: 2.19758  Sterimol/B2: 3.85781  Sterimol/B3: 4.6575
  Sterimol/B4: 8.69282  Sterimol/L: 15.4569 
 
 Surface and Volume Properties
  Accessible surface: 635.532  Positive charged surface: 452.188  Negative charged surface: 183.344  Volume: 469.625
  Hydrophobic surface: 434.002  Hydrophilic surface: 201.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02189441
MICROSOURCE-ZINC03978829