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ENAMINE-ZINC04206048

 MMsINC code: MMs01533942
Type: Neutral
Formula: C8H10NO3-
SMILES:   o1nc(C)c(C(=O)[O-])c1C(C)C
InChI:   InChI=1/C8H11NO3/c1-4(2)7-6(8(10)11)5(3)9-12-7/h4H,1-3H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=5.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.172 g/mol  logS: -1.2914  SlogP: 0.46992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136382  Sterimol/B1: 3.14558  Sterimol/B2: 3.16844  Sterimol/B3: 3.45281
  Sterimol/B4: 4.86528  Sterimol/L: 10.3979 
 
 Surface and Volume Properties
  Accessible surface: 353.831  Positive charged surface: 199.471  Negative charged surface: 154.36  Volume: 158.25
  Hydrophobic surface: 210.552  Hydrophilic surface: 143.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01533943
ENAMINE-ZINC04206048