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NIH-ZINC04893366

 MMsINC code: MMs02536154
Type: Ionized
Formula: C10H16NO5-
SMILES:   OC1CC(N(C1)C(OCC(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C10H17NO5/c1-6(2)5-16-10(15)11-4-7(12)3-8(11)9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.24 g/mol  logS: -0.86905  SlogP: -1.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610424  Sterimol/B1: 3.01532  Sterimol/B2: 3.33126  Sterimol/B3: 4.31802
  Sterimol/B4: 4.72209  Sterimol/L: 12.9291 
 
 Surface and Volume Properties
  Accessible surface: 451.379  Positive charged surface: 299.229  Negative charged surface: 152.15  Volume: 212.75
  Hydrophobic surface: 250.928  Hydrophilic surface: 200.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02536153
NIH-ZINC04893366