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ENAMINE-ZINC03436687

 MMsINC code: MMs01441085
Type: Neutral
Formula: C20H19NO5
SMILES:   O1c2cc(ccc2OC1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C20H19NO5/c22-19(21-16-7-3-5-13-4-1-2-6-15(13)16)11-24-20(23)14-8-9-17-18(10-14)26-12-25-17/h1-2,4,6,8-10,16H,3,5,7,11-12H2,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.56304  SlogP: 2.86137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388574  Sterimol/B1: 2.47873  Sterimol/B2: 2.96713  Sterimol/B3: 4.40934
  Sterimol/B4: 7.38966  Sterimol/L: 19.2996 
 
 Surface and Volume Properties
  Accessible surface: 612.846  Positive charged surface: 393.067  Negative charged surface: 219.78  Volume: 325.875
  Hydrophobic surface: 481.366  Hydrophilic surface: 131.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.