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NCID-ZINC05663055

 MMsINC code: MMs02484015
Type: Neutral
Formula: C30H52O3
SMILES:   OC1CCC2(C(CC=C3C2CCC2(C)C3(CCC2C(CCC(O)C(O)(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,19-21,23-25,31-33H,9,11-18H2,1-8H3/t19-,20+,21-,23+,24+,25+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.743 g/mol  logS: -8.37838  SlogP: 6.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950506  Sterimol/B1: 3.30816  Sterimol/B2: 3.83071  Sterimol/B3: 4.93684
  Sterimol/B4: 8.16415  Sterimol/L: 18.3401 
 
 Surface and Volume Properties
  Accessible surface: 714.525  Positive charged surface: 512.402  Negative charged surface: 202.123  Volume: 490.875
  Hydrophobic surface: 482.443  Hydrophilic surface: 232.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.