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PUBCHEM-ZINC06363634

 MMsINC code: MMs03687820
Type: Neutral
Formula: C21H34O2
SMILES:   OC1C2C3CCC(C(=O)C)C3(CCC2C2(C(C1)CCCC2)C)C
InChI:   InChI=1/C21H34O2/c1-13(22)15-7-8-16-19-17(9-11-21(15,16)3)20(2)10-5-4-6-14(20)12-18(19)23/h14-19,23H,4-12H2,1-3H3/t14-,15-,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)=144.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.8905  SlogP: 4.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127301  Sterimol/B1: 2.22239  Sterimol/B2: 3.49301  Sterimol/B3: 3.83919
  Sterimol/B4: 7.28221  Sterimol/L: 14.6089 
 
 Surface and Volume Properties
  Accessible surface: 521.022  Positive charged surface: 390.236  Negative charged surface: 130.786  Volume: 334.625
  Hydrophobic surface: 433.59  Hydrophilic surface: 87.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.