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ENAMINE-ZINC04923381

 MMsINC code: MMs01564694
Type: Neutral
Formula: C21H23NO4
SMILES:   Oc1c(cccc1C)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C21H23NO4/c1-13-7-5-11-17(19(13)23)21(25)26-14(2)20(24)22-18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,14,18,23H,6,9,12H2,1-2H3,(H,22,24)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.73367  SlogP: 3.53519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630914  Sterimol/B1: 2.95363  Sterimol/B2: 5.09191  Sterimol/B3: 5.50383
  Sterimol/B4: 5.70935  Sterimol/L: 18.1318 
 
 Surface and Volume Properties
  Accessible surface: 633.037  Positive charged surface: 396.403  Negative charged surface: 236.634  Volume: 344.5
  Hydrophobic surface: 526.737  Hydrophilic surface: 106.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.