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NCID-ZINC04726179

 MMsINC code: MMs02398192
Type: Neutral
Formula: C7H13NO3
SMILES:   OC1CC(C(O)=O)C(N)CC1
InChI:   InChI=1/C7H13NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h4-6,9H,1-3,8H2,(H,10,11)/t4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.41417  SlogP: -0.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269984  Sterimol/B1: 2.69162  Sterimol/B2: 3.56624  Sterimol/B3: 3.80434
  Sterimol/B4: 3.90772  Sterimol/L: 9.85738 
 
 Surface and Volume Properties
  Accessible surface: 322.706  Positive charged surface: 238.866  Negative charged surface: 83.8399  Volume: 149.875
  Hydrophobic surface: 152.818  Hydrophilic surface: 169.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.