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PUBCHEM-ZINC05247737

 MMsINC code: MMs03227632
Type: Neutral
Formula: C21H34O
SMILES:   O=C1C2C(C3CCC(CC)C3(C1)C)CCC1CCCCC12C
InChI:   InChI=1/C21H34O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)19(16)18(22)13-21(14,17)3/h14-17,19H,4-13H2,1-3H3/t14-,15-,16-,17-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -7.86206  SlogP: 5.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30004  Sterimol/B1: 2.17195  Sterimol/B2: 2.5734  Sterimol/B3: 5.64496
  Sterimol/B4: 7.52646  Sterimol/L: 12.223 
 
 Surface and Volume Properties
  Accessible surface: 499  Positive charged surface: 374.987  Negative charged surface: 124.013  Volume: 326.375
  Hydrophobic surface: 430.096  Hydrophilic surface: 68.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.