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VITASM-ZINC04704317

 MMsINC code: MMs03958876
Type: Ionized
Formula: C11H17N2O4-
SMILES:   O=C(N1CCN(CC1)C=O)CC(CC(=O)[O-])C
InChI:   InChI=1/C11H18N2O4/c1-9(7-11(16)17)6-10(15)13-4-2-12(8-14)3-5-13/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -0.50594  SlogP: -1.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702401  Sterimol/B1: 2.47017  Sterimol/B2: 2.69669  Sterimol/B3: 4.2313
  Sterimol/B4: 4.96481  Sterimol/L: 14.8504 
 
 Surface and Volume Properties
  Accessible surface: 461.194  Positive charged surface: 317.219  Negative charged surface: 143.975  Volume: 229.25
  Hydrophobic surface: 263.39  Hydrophilic surface: 197.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03958875
VITASM-ZINC04704317