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PUBCHEM-ZINC03760810

 MMsINC code: MMs03073327
Type: Neutral
Formula: C27H29NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C27H29NO3/c1-20-10-12-22(13-11-20)26(28-16-14-23(15-17-28)27(29)30)24-8-5-9-25(18-24)31-19-21-6-3-2-4-7-21/h2-13,18,23,26H,14-17,19H2,1H3,(H,29,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -5.62113  SlogP: 5.82192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805555  Sterimol/B1: 2.15956  Sterimol/B2: 3.83067  Sterimol/B3: 4.77083
  Sterimol/B4: 12.448  Sterimol/L: 18.9596 
 
 Surface and Volume Properties
  Accessible surface: 732.791  Positive charged surface: 462.151  Negative charged surface: 270.64  Volume: 424.625
  Hydrophobic surface: 633.693  Hydrophilic surface: 99.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.