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NCID-ZINC01609661

 MMsINC code: MMs02260719
Type: Neutral
Formula: C8H13NO3
SMILES:   O(C(=O)C1CC(CC1)C(=O)N)C
InChI:   InChI=1/C8H13NO3/c1-12-8(11)6-3-2-5(4-6)7(9)10/h5-6H,2-4H2,1H3,(H2,9,10)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.54438  SlogP: 0.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842191  Sterimol/B1: 2.6058  Sterimol/B2: 3.40589  Sterimol/B3: 3.66693
  Sterimol/B4: 3.67213  Sterimol/L: 12.7528 
 
 Surface and Volume Properties
  Accessible surface: 371.203  Positive charged surface: 283.917  Negative charged surface: 87.287  Volume: 164.75
  Hydrophobic surface: 236.658  Hydrophilic surface: 134.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.