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NCID-ZINC05955938

 MMsINC code: MMs02513280
Type: Neutral
Formula: C16H18N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(OCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C16H18N2O6/c19-8-13-11(20)6-14(24-13)18-7-12(15(21)17-16(18)22)23-9-10-4-2-1-3-5-10/h1-5,7,11,13-14,19-20H,6,8-9H2,(H,17,21,22)/t11-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -2.13027  SlogP: 0.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853245  Sterimol/B1: 3.58438  Sterimol/B2: 3.82666  Sterimol/B3: 4.81322
  Sterimol/B4: 6.98237  Sterimol/L: 15.5907 
 
 Surface and Volume Properties
  Accessible surface: 578.074  Positive charged surface: 368.478  Negative charged surface: 209.595  Volume: 296.125
  Hydrophobic surface: 355.241  Hydrophilic surface: 222.833
 
 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.