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PUBCHEM-ZINC04096841

 MMsINC code: MMs03090138
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1cc2CC(Nc2cc1O)C(O)=O
InChI:   InChI=1/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -0.63715  SlogP: 0.51897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679993  Sterimol/B1: 2.55563  Sterimol/B2: 3.02995  Sterimol/B3: 3.16794
  Sterimol/B4: 5.3048  Sterimol/L: 11.7468 
 
 Surface and Volume Properties
  Accessible surface: 376.386  Positive charged surface: 242.714  Negative charged surface: 133.672  Volume: 166.25
  Hydrophobic surface: 156.816  Hydrophilic surface: 219.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03090139
PUBCHEM-ZINC04096841