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OAKWOOD-ZINC02552488

 MMsINC code: MMs02545902
Type: Neutral
Formula: C6H7NO3
SMILES:   o1nc(C(O)=O)c(C)c1C
InChI:   InChI=1/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.126 g/mol  logS: -0.62741  SlogP: 0.98964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383781  Sterimol/B1: 1.969  Sterimol/B2: 2.51166  Sterimol/B3: 2.51992
  Sterimol/B4: 5.47354  Sterimol/L: 10.2874 
 
 Surface and Volume Properties
  Accessible surface: 308.866  Positive charged surface: 164.145  Negative charged surface: 144.721  Volume: 125.125
  Hydrophobic surface: 177.796  Hydrophilic surface: 131.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs02545903
OAKWOOD-ZINC02552488