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NCID-ZINC01677444

 MMsINC code: MMs02312437
Type: Ionized
Formula: C10H16NO3-
SMILES:   O=C(NC1CC(CC(=O)[O-])C1(C)C)C
InChI:   InChI=1/C10H17NO3/c1-6(12)11-8-4-7(5-9(13)14)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -0.94093  SlogP: -0.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178794  Sterimol/B1: 2.8513  Sterimol/B2: 3.13276  Sterimol/B3: 3.69748
  Sterimol/B4: 4.99719  Sterimol/L: 13.3205 
 
 Surface and Volume Properties
  Accessible surface: 404.508  Positive charged surface: 201.474  Negative charged surface: 146.49  Volume: 199.625
  Hydrophobic surface: 236.895  Hydrophilic surface: 167.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02312436
NCID-ZINC01677444