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PUBCHEM-ZINC05651323

 MMsINC code: MMs03337557
Type: Neutral
Formula: C20H28O2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)CC
InChI:   InChI=1/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h5,7,12,16-18,21-22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -4.74737  SlogP: 4.38937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982783  Sterimol/B1: 2.37056  Sterimol/B2: 3.59484  Sterimol/B3: 4.91276
  Sterimol/B4: 5.10665  Sterimol/L: 15.682 
 
 Surface and Volume Properties
  Accessible surface: 513.209  Positive charged surface: 362.995  Negative charged surface: 150.214  Volume: 311.125
  Hydrophobic surface: 399.213  Hydrophilic surface: 113.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.