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PUBCHEM-ZINC06091711

 MMsINC code: MMs03537749
Type: Neutral
Formula: C9H9NO5
SMILES:   Oc1c(cccc1O)C(=O)NCC(O)=O
InChI:   InChI=1/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -0.80295  SlogP: -0.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114079  Sterimol/B1: 2.27502  Sterimol/B2: 2.46987  Sterimol/B3: 2.56002
  Sterimol/B4: 5.90118  Sterimol/L: 13.4303 
 
 Surface and Volume Properties
  Accessible surface: 396.217  Positive charged surface: 236.883  Negative charged surface: 159.334  Volume: 177.625
  Hydrophobic surface: 164.777  Hydrophilic surface: 231.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03537750
PUBCHEM-ZINC06091711