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NCID-ZINC01616718

 MMsINC code: MMs02266120
Type: Neutral
Formula: C6H9NO3
SMILES:   OC1C=CCNC1C(O)=O
InChI:   InChI=1/C6H9NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-2,4-5,7-8H,3H2,(H,9,10)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=34.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: 0.19456  SlogP: -1.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160496  Sterimol/B1: 2.19113  Sterimol/B2: 2.84243  Sterimol/B3: 2.90623
  Sterimol/B4: 5.05114  Sterimol/L: 9.90555 
 
 Surface and Volume Properties
  Accessible surface: 306.554  Positive charged surface: 213.843  Negative charged surface: 92.711  Volume: 128.5
  Hydrophobic surface: 113.854  Hydrophilic surface: 192.7
 
 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.