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NCID-ZINC01700593

 MMsINC code: MMs02330330
Type: Neutral
Formula: C10H8O3
SMILES:   O1c2c(C=CC1=O)ccc(O)c2C
InChI:   InChI=1/C10H8O3/c1-6-8(11)4-2-7-3-5-9(12)13-10(6)7/h2-5,11H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -2.56952  SlogP: 1.63282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210358  Sterimol/B1: 2.2419  Sterimol/B2: 2.31064  Sterimol/B3: 2.51429
  Sterimol/B4: 6.35694  Sterimol/L: 10.634 
 
 Surface and Volume Properties
  Accessible surface: 351.512  Positive charged surface: 198.501  Negative charged surface: 153.011  Volume: 160.625
  Hydrophobic surface: 246.65  Hydrophilic surface: 104.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.