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NCID-ZINC05179724

 MMsINC code: MMs02446118
Type: Ionized
Formula: C11H16NO4-
SMILES:   O1C2(C(CCN(C)C2=O)C(CC)C1=O)C[O-]
InChI:   InChI=1/C11H16NO4/c1-3-7-8-4-5-12(2)10(15)11(8,6-13)16-9(7)14/h7-8H,3-6H2,1-2H3/q-1/t7-,8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -1.10896  SlogP: 0.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172047  Sterimol/B1: 2.99279  Sterimol/B2: 3.47059  Sterimol/B3: 3.49922
  Sterimol/B4: 5.83527  Sterimol/L: 12.1932 
 
 Surface and Volume Properties
  Accessible surface: 410.465  Positive charged surface: 265.706  Negative charged surface: 144.758  Volume: 211.125
  Hydrophobic surface: 258.782  Hydrophilic surface: 151.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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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Parent related molecule:


MMs02446117
NCID-ZINC05179724