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IBS-ZINC02124248

 MMsINC code: MMs01790957
Type: Neutral
Formula: C19H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17+,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -3.61673  SlogP: 3.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192596  Sterimol/B1: 1.969  Sterimol/B2: 3.58509  Sterimol/B3: 3.91504
  Sterimol/B4: 6.46618  Sterimol/L: 13.5501 
 
 Surface and Volume Properties
  Accessible surface: 487.733  Positive charged surface: 376.484  Negative charged surface: 111.249  Volume: 302.375
  Hydrophobic surface: 365.659  Hydrophilic surface: 122.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.