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NCID-ZINC05706922

 MMsINC code: MMs02487743
Type: Neutral
Formula: C15H16N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(c2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C15H16N2O5/c18-8-12-11(19)6-13(22-12)17-7-10(14(20)16-15(17)21)9-4-2-1-3-5-9/h1-5,7,11-13,18-19H,6,8H2,(H,16,20,21)/t11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=57.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.302 g/mol  logS: -2.05345  SlogP: 0.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122585  Sterimol/B1: 3.55536  Sterimol/B2: 3.82485  Sterimol/B3: 4.27011
  Sterimol/B4: 6.94349  Sterimol/L: 13.5283 
 
 Surface and Volume Properties
  Accessible surface: 510.842  Positive charged surface: 327.969  Negative charged surface: 182.873  Volume: 268
  Hydrophobic surface: 301.003  Hydrophilic surface: 209.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.