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NCID-ZINC01650719

 MMsINC code: MMs02290338
Type: Neutral
Formula: C18H18N2O4
SMILES:   Oc1ccc(cc1)CC1NC(=O)C(NC1=O)Cc1ccc(O)cc1
InChI:   InChI=1/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.01936  SlogP: 0.86614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795424  Sterimol/B1: 2.97138  Sterimol/B2: 3.02872  Sterimol/B3: 3.6989
  Sterimol/B4: 5.62083  Sterimol/L: 17.4588 
 
 Surface and Volume Properties
  Accessible surface: 552.699  Positive charged surface: 317.518  Negative charged surface: 235.18  Volume: 303.25
  Hydrophobic surface: 341.759  Hydrophilic surface: 210.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.