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NCID-ZINC01650813

 MMsINC code: MMs02290419
Type: Neutral
Formula: C20H30O2
SMILES:   OC1(C2CC3(C(CCC(=C2CC1)C)C(=C(C)C)C(=O)C3)C)C
InChI:   InChI=1/C20H30O2/c1-12(2)18-15-7-6-13(3)14-8-9-20(5,22)16(14)10-19(15,4)11-17(18)21/h15-16,22H,6-11H2,1-5H3/b14-13-/t15-,16+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -3.48799  SlogP: 4.5795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227565  Sterimol/B1: 1.99303  Sterimol/B2: 3.70398  Sterimol/B3: 4.3702
  Sterimol/B4: 7.88212  Sterimol/L: 13.2693 
 
 Surface and Volume Properties
  Accessible surface: 516.59  Positive charged surface: 352.35  Negative charged surface: 164.24  Volume: 320.75
  Hydrophobic surface: 416.259  Hydrophilic surface: 100.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.