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NCID-ZINC05955947

 MMsINC code: MMs02513286
Type: Neutral
Formula: C17H20N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(OCCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H20N2O6/c20-10-14-12(21)8-15(25-14)19-9-13(16(22)18-17(19)23)24-7-6-11-4-2-1-3-5-11/h1-5,9,12,14-15,20-21H,6-8,10H2,(H,18,22,23)/t12-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=58.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -2.19174  SlogP: 0.10707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756017  Sterimol/B1: 3.56156  Sterimol/B2: 3.7895  Sterimol/B3: 3.83326
  Sterimol/B4: 8.49718  Sterimol/L: 14.598 
 
 Surface and Volume Properties
  Accessible surface: 611.739  Positive charged surface: 392.535  Negative charged surface: 219.204  Volume: 314.25
  Hydrophobic surface: 383.794  Hydrophilic surface: 227.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.