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VITASM-ZINC04784770

 MMsINC code: MMs03965675
Type: Ionized
Formula: C9H14NO5-
SMILES:   O1CCCC1CNC(=O)COCC(=O)[O-]
InChI:   InChI=1/C9H15NO5/c11-8(5-14-6-9(12)13)10-4-7-2-1-3-15-7/h7H,1-6H2,(H,10,11)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.213 g/mol  logS: -0.85706  SlogP: -1.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535564  Sterimol/B1: 3.01028  Sterimol/B2: 3.3668  Sterimol/B3: 3.42733
  Sterimol/B4: 3.66172  Sterimol/L: 15.1802 
 
 Surface and Volume Properties
  Accessible surface: 446.584  Positive charged surface: 303.27  Negative charged surface: 143.314  Volume: 197.375
  Hydrophobic surface: 270.654  Hydrophilic surface: 175.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03965674
VITASM-ZINC04784770