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PUBCHEM-ZINC06030421

 MMsINC code: MMs03502925
Type: Neutral
Formula: C28H32O
SMILES:   Oc1c(cc(cc1C(C)c1ccccc1)C1CCCCC1)C(C)c1ccccc1
InChI:   InChI=1/C28H32O/c1-20(22-12-6-3-7-13-22)26-18-25(24-16-10-5-11-17-24)19-27(28(26)29)21(2)23-14-8-4-9-15-23/h3-4,6-9,12-15,18-21,24,29H,5,10-11,16-17H2,1-2H3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.563 g/mol  logS: -8.60721  SlogP: 7.7435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302698  Sterimol/B1: 2.56304  Sterimol/B2: 5.42178  Sterimol/B3: 7.16242
  Sterimol/B4: 7.49065  Sterimol/L: 13.3972 
 
 Surface and Volume Properties
  Accessible surface: 686.397  Positive charged surface: 444.779  Negative charged surface: 241.619  Volume: 416.5
  Hydrophobic surface: 622.717  Hydrophilic surface: 63.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.