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MAYBRIDGE-ZINC04335951

 MMsINC code: MMs02168314
Type: Ionized
Formula: C8H10NO3-
SMILES:   o1nc(CCC)c(C(=O)[O-])c1C
InChI:   InChI=1/C8H11NO3/c1-3-4-6-7(8(10)11)5(2)12-9-6/h3-4H2,1-2H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.73976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.172 g/mol  logS: -1.60485  SlogP: 0.29899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705668  Sterimol/B1: 2.45807  Sterimol/B2: 3.13638  Sterimol/B3: 3.93812
  Sterimol/B4: 4.07032  Sterimol/L: 11.4113 
 
 Surface and Volume Properties
  Accessible surface: 354.596  Positive charged surface: 201.287  Negative charged surface: 153.309  Volume: 155.125
  Hydrophobic surface: 234.184  Hydrophilic surface: 120.412
 
 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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Parent related molecule:


MMs02168313
MAYBRIDGE-ZINC04335951