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ACDBLOCKS-ZINC04235136

 MMsINC code: MMs00002408
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C1N(CC(C1)C(=O)[O-])C(CC)C
InChI:   InChI=1/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(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)=1.56015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -0.55684  SlogP: -0.6167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258177  Sterimol/B1: 2.07505  Sterimol/B2: 3.18631  Sterimol/B3: 4.41868
  Sterimol/B4: 5.71865  Sterimol/L: 10.2802 
 
 Surface and Volume Properties
  Accessible surface: 374.618  Positive charged surface: 232.505  Negative charged surface: 142.113  Volume: 179.875
  Hydrophobic surface: 227.609  Hydrophilic surface: 147.009
 
 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:


MMs00002407
ACDBLOCKS-ZINC04235136