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NCID-ZINC01719241

 MMsINC code: MMs02344414
Type: Neutral
Formula: C7H15NO3
SMILES:   OC(C(=O)NC(CCO)C)C
InChI:   InChI=1/C7H15NO3/c1-5(3-4-9)8-7(11)6(2)10/h5-6,9-10H,3-4H2,1-2H3,(H,8,11)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.21422  SlogP: -0.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123609  Sterimol/B1: 2.13468  Sterimol/B2: 2.62729  Sterimol/B3: 3.26436
  Sterimol/B4: 6.82613  Sterimol/L: 10.3614 
 
 Surface and Volume Properties
  Accessible surface: 370.875  Positive charged surface: 262.155  Negative charged surface: 108.72  Volume: 163.25
  Hydrophobic surface: 193.271  Hydrophilic surface: 177.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.