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IFLAB-ZINC02454788

 MMsINC code: MMs01988826
Type: Ionized
Formula: C12H16NO4-
SMILES:   O=C1N(CCCC(=O)[O-])C(=O)C2C1CCCC2
InChI:   InChI=1/C12H17NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h8-9H,1-7H2,(H,14,15)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=4.93525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -1.62903  SlogP: -0.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084748  Sterimol/B1: 3.25371  Sterimol/B2: 3.47058  Sterimol/B3: 3.73392
  Sterimol/B4: 4.84443  Sterimol/L: 14.6226 
 
 Surface and Volume Properties
  Accessible surface: 449.649  Positive charged surface: 292.309  Negative charged surface: 157.34  Volume: 221
  Hydrophobic surface: 282.706  Hydrophilic surface: 166.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01988825
IFLAB-ZINC02454788