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ENAMINE-ZINC05079041

 MMsINC code: MMs01584654
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1ccccc1C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H23NO4/c1-14(26-21(24)17-11-5-6-13-19(17)25-2)20(23)22-18-12-7-9-15-8-3-4-10-16(15)18/h3-6,8,10-11,13-14,18H,7,9,12H2,1-2H3,(H,22,23)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.98553  SlogP: 3.52977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08609  Sterimol/B1: 1.969  Sterimol/B2: 4.49033  Sterimol/B3: 5.37536
  Sterimol/B4: 8.72853  Sterimol/L: 16.9592 
 
 Surface and Volume Properties
  Accessible surface: 632.953  Positive charged surface: 419.288  Negative charged surface: 213.666  Volume: 345.125
  Hydrophobic surface: 555.093  Hydrophilic surface: 77.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.