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IBS-ZINC04062829

 MMsINC code: MMs01877951
Type: Neutral
Formula: C18H26O2
SMILES:   OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14-,15-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.404 g/mol  logS: -3.94885  SlogP: 3.4891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168436  Sterimol/B1: 2.36214  Sterimol/B2: 2.8246  Sterimol/B3: 4.91632
  Sterimol/B4: 5.80034  Sterimol/L: 13.3675 
 
 Surface and Volume Properties
  Accessible surface: 474.854  Positive charged surface: 349.125  Negative charged surface: 125.729  Volume: 279.75
  Hydrophobic surface: 371.836  Hydrophilic surface: 103.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.