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NCID-ZINC04683802

 MMsINC code: MMs02393214
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)CC
InChI:   InChI=1/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h14,16-18,23H,4-13H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.07559  SlogP: 4.7393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122165  Sterimol/B1: 3.55947  Sterimol/B2: 3.6395  Sterimol/B3: 3.65934
  Sterimol/B4: 5.01059  Sterimol/L: 15.4827 
 
 Surface and Volume Properties
  Accessible surface: 518.644  Positive charged surface: 371.711  Negative charged surface: 146.933  Volume: 333.25
  Hydrophobic surface: 399.695  Hydrophilic surface: 118.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.