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PUBCHEM-ZINC03760918

 MMsINC code: MMs03073346
Type: Neutral
Formula: C27H29NO3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCC(CC1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C27H29NO3/c1-20-11-13-22(14-12-20)26(28-17-15-23(16-18-28)27(29)30)24-9-5-6-10-25(24)31-19-21-7-3-2-4-8-21/h2-14,23,26H,15-19H2,1H3,(H,29,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9821 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: 0.262673  Sterimol/B1: 2.12324  Sterimol/B2: 5.42147  Sterimol/B3: 5.50197
  Sterimol/B4: 10.2306  Sterimol/L: 16.893 
 
 Surface and Volume Properties
  Accessible surface: 707.511  Positive charged surface: 448.21  Negative charged surface: 259.301  Volume: 421.625
  Hydrophobic surface: 612.434  Hydrophilic surface: 95.077
 
 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.