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ACDBLOCKS-ZINC04235135

 MMsINC code: MMs00002406
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-/m1/s1

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Potential Energy
Epot(MMFF94)=1.36637 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: 0.26947  Sterimol/B1: 2.22995  Sterimol/B2: 3.5248  Sterimol/B3: 3.61702
  Sterimol/B4: 6.03962  Sterimol/L: 9.49969 
 
 Surface and Volume Properties
  Accessible surface: 369.046  Positive charged surface: 231.351  Negative charged surface: 137.695  Volume: 181.125
  Hydrophobic surface: 228.942  Hydrophilic surface: 140.104
 
 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:


MMs00002405
ACDBLOCKS-ZINC04235135