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IBS-ZINC03881982

 MMsINC code: MMs01871540
Type: Neutral
Formula: C30H48O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(O)=O)(C)C)C)C1(C)C)
C
InChI:   InChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22-,23+,27-,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.62175  SlogP: 7.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154798  Sterimol/B1: 2.43543  Sterimol/B2: 4.0851  Sterimol/B3: 4.81787
  Sterimol/B4: 7.9319  Sterimol/L: 16.593 
 
 Surface and Volume Properties
  Accessible surface: 651.26  Positive charged surface: 469.9  Negative charged surface: 181.361  Volume: 469.25
  Hydrophobic surface: 444.342  Hydrophilic surface: 206.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs01871541
IBS-ZINC03881982