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CHEMSTAR-ZINC02442670

 MMsINC code: MMs01081246
Type: Neutral
Formula: C29H29NO3
SMILES:   O1CC1Cn1cc(c2c1cccc2)C(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)CC
InChI:   InChI=1/C29H29NO3/c1-4-25(27-18-30(17-24-19-33-24)28-8-6-5-7-26(27)28)29(20-9-13-22(31-2)14-10-20)21-11-15-23(32-3)16-12-21/h5-16,18,24H,4,17,19H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.555 g/mol  logS: -7.14487  SlogP: 6.51009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161387  Sterimol/B1: 1.969  Sterimol/B2: 4.057  Sterimol/B3: 7.39602
  Sterimol/B4: 8.8076  Sterimol/L: 18.2894 
 
 Surface and Volume Properties
  Accessible surface: 724.648  Positive charged surface: 474.472  Negative charged surface: 247.741  Volume: 450.375
  Hydrophobic surface: 659.888  Hydrophilic surface: 64.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.