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PUBCHEM-ZINC04104659

 MMsINC code: MMs03092013
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/h5,15-18,22-23H,4,6-13H2,1-3H3/t15-,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)=149.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -4.14571  SlogP: 4.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142335  Sterimol/B1: 2.78687  Sterimol/B2: 3.34035  Sterimol/B3: 5.09358
  Sterimol/B4: 5.37073  Sterimol/L: 15.0255 
 
 Surface and Volume Properties
  Accessible surface: 520.12  Positive charged surface: 387.048  Negative charged surface: 133.072  Volume: 335.125
  Hydrophobic surface: 392.387  Hydrophilic surface: 127.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.