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PUBCHEM-ZINC05229118

 MMsINC code: MMs03225999
Type: Neutral
Formula: C21H34O
SMILES:   O=C(C)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C21H34O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h15-19H,4-13H2,1-3H3/t15-,16-,17-,18-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -8.17551  SlogP: 5.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199193  Sterimol/B1: 2.23649  Sterimol/B2: 3.03169  Sterimol/B3: 4.90373
  Sterimol/B4: 6.97367  Sterimol/L: 13.1338 
 
 Surface and Volume Properties
  Accessible surface: 512.074  Positive charged surface: 370.061  Negative charged surface: 142.013  Volume: 329.625
  Hydrophobic surface: 455.467  Hydrophilic surface: 56.607
 
 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.