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NCID-ZINC01591535

 MMsINC code: MMs02246220
Type: Neutral
Formula: C8H13NO3
SMILES:   O=C(CC)C(=O)NC(C(=O)C)C
InChI:   InChI=1/C8H13NO3/c1-4-7(11)8(12)9-5(2)6(3)10/h5H,4H2,1-3H3,(H,9,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.96951  SlogP: 0.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686385  Sterimol/B1: 3.04435  Sterimol/B2: 3.07335  Sterimol/B3: 3.17533
  Sterimol/B4: 4.13606  Sterimol/L: 13.2858 
 
 Surface and Volume Properties
  Accessible surface: 387.989  Positive charged surface: 244.588  Negative charged surface: 143.401  Volume: 170.625
  Hydrophobic surface: 233.998  Hydrophilic surface: 153.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.