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PUBCHEM-ZINC00371342

 MMsINC code: MMs02665669
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(NC(C)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.22943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -0.60528  SlogP: -0.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772571  Sterimol/B1: 2.48603  Sterimol/B2: 3.61551  Sterimol/B3: 3.93263
  Sterimol/B4: 5.11466  Sterimol/L: 12.4377 
 
 Surface and Volume Properties
  Accessible surface: 420.816  Positive charged surface: 269.249  Negative charged surface: 151.567  Volume: 207.125
  Hydrophobic surface: 261.172  Hydrophilic surface: 159.644
 
 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:


MMs02665668
PUBCHEM-ZINC00371342