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ENAMINE-ZINC04218539

 MMsINC code: MMs01535502
Type: Tautomer
Formula: C8H12NO3-
SMILES:   O=C([O-])C1CCCN(C1)C(=O)C
InChI:   InChI=1/C8H13NO3/c1-6(10)9-4-2-3-7(5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=7.14917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.22963  SlogP: -1.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129877  Sterimol/B1: 2.75841  Sterimol/B2: 3.29573  Sterimol/B3: 3.80702
  Sterimol/B4: 4.63649  Sterimol/L: 11.0274 
 
 Surface and Volume Properties
  Accessible surface: 349.466  Positive charged surface: 221.131  Negative charged surface: 128.335  Volume: 161.25
  Hydrophobic surface: 226.137  Hydrophilic surface: 123.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01535501
ENAMINE-ZINC04218539