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CHEMBRIDGE-ZINC02833041

 MMsINC code: MMs00722271
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(NC(C)(C)C)CC(CC(=O)[O-])C
InChI:   InChI=1/C10H19NO3/c1-7(6-9(13)14)5-8(12)11-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -1.48186  SlogP: 0.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109521  Sterimol/B1: 2.13177  Sterimol/B2: 3.07063  Sterimol/B3: 4.076
  Sterimol/B4: 4.80308  Sterimol/L: 13.8138 
 
 Surface and Volume Properties
  Accessible surface: 435.172  Positive charged surface: 278.619  Negative charged surface: 156.553  Volume: 210.25
  Hydrophobic surface: 250.84  Hydrophilic surface: 184.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00722270
CHEMBRIDGE-ZINC02833041