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MAYBRIDGE-ZINC04390315

 MMsINC code: MMs02173999
Type: Ionized
Formula: C9H14NO4-
SMILES:   O=C([O-])C1CC[NH+](CC1)CCC(=O)[O-]
InChI:   InChI=1/C9H15NO4/c11-8(12)3-6-10-4-1-7(2-5-10)9(13)14/h7H,1-6H2,(H,11,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-16.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -0.1674  SlogP: -3.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105606  Sterimol/B1: 2.56396  Sterimol/B2: 2.76286  Sterimol/B3: 3.41788
  Sterimol/B4: 4.86376  Sterimol/L: 12.8895 
 
 Surface and Volume Properties
  Accessible surface: 388.762  Positive charged surface: 241.576  Negative charged surface: 147.186  Volume: 184.5
  Hydrophobic surface: 189.833  Hydrophilic surface: 198.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02173998
MAYBRIDGE-ZINC04390315