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PUBCHEM-ZINC04096478

 MMsINC code: MMs03089939
Type: Neutral
Formula: C7H8O4
SMILES:   OC1(C=CC=CC1O)C(O)=O
InChI:   InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.137 g/mol  logS: -0.34178  SlogP: -0.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468622  Sterimol/B1: 3.08676  Sterimol/B2: 3.14537  Sterimol/B3: 3.76238
  Sterimol/B4: 4.45758  Sterimol/L: 8.44175 
 
 Surface and Volume Properties
  Accessible surface: 313.445  Positive charged surface: 194.778  Negative charged surface: 118.667  Volume: 136.875
  Hydrophobic surface: 133.567  Hydrophilic surface: 179.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03089940
PUBCHEM-ZINC04096478