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NCID-ZINC01646955

 MMsINC code: MMs02287569
Type: Neutral
Formula: C7H11NO4
SMILES:   O=C1NC(=O)CC(C1)C(O)CO
InChI:   InChI=1/C7H11NO4/c9-3-5(10)4-1-6(11)8-7(12)2-4/h4-5,9-10H,1-3H2,(H,8,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: 0.26565  SlogP: -1.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144652  Sterimol/B1: 2.42471  Sterimol/B2: 3.14441  Sterimol/B3: 3.18349
  Sterimol/B4: 5.67241  Sterimol/L: 10.8154 
 
 Surface and Volume Properties
  Accessible surface: 338.222  Positive charged surface: 216.151  Negative charged surface: 122.071  Volume: 150.5
  Hydrophobic surface: 123.531  Hydrophilic surface: 214.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.