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IBS-ZINC03882017

 MMsINC code: MMs01871568
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O3/c1-15-13-22-20-8-7-18-14-19(28-17(3)27)9-11-23(18,4)21(20)10-12-24(22,5)25(15,6)16(2)26/h7,15,19-22H,8-14H2,1-6H3/t15-,19+,20-,21-,22+,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -6.50332  SlogP: 5.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871036  Sterimol/B1: 2.2919  Sterimol/B2: 3.93502  Sterimol/B3: 4.31639
  Sterimol/B4: 6.27106  Sterimol/L: 18.4467 
 
 Surface and Volume Properties
  Accessible surface: 625.177  Positive charged surface: 420.078  Negative charged surface: 205.099  Volume: 400.25
  Hydrophobic surface: 490.259  Hydrophilic surface: 134.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.