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MAYBRIDGE-ZINC00153321

 MMsINC code: MMs02142364
Type: Ionized
Formula: C10H15N2O4-
SMILES:   O=C1NCCCCC1NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C10H16N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=11.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -0.70996  SlogP: -1.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594992  Sterimol/B1: 2.34472  Sterimol/B2: 3.03583  Sterimol/B3: 3.45156
  Sterimol/B4: 5.89136  Sterimol/L: 14.4578 
 
 Surface and Volume Properties
  Accessible surface: 442.668  Positive charged surface: 291.323  Negative charged surface: 151.345  Volume: 207.5
  Hydrophobic surface: 236.985  Hydrophilic surface: 205.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02142363
MAYBRIDGE-ZINC00153321