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CHEMDIV-ZINC05184979

 MMsINC code: MMs00994581
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C1N(C(CC)C)C(CC1)C(=O)[O-]
InChI:   InChI=1/C9H15NO3/c1-3-6(2)10-7(9(12)13)4-5-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=26.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -1.00213  SlogP: -0.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360985  Sterimol/B1: 1.969  Sterimol/B2: 3.70654  Sterimol/B3: 4.73265
  Sterimol/B4: 5.64261  Sterimol/L: 9.21227 
 
 Surface and Volume Properties
  Accessible surface: 367.023  Positive charged surface: 216.6  Negative charged surface: 150.423  Volume: 181.625
  Hydrophobic surface: 223.17  Hydrophilic surface: 143.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00994580
CHEMDIV-ZINC05184979