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CHEMBRIDGE-ZINC04043840

 MMsINC code: MMs00760634
Type: Neutral
Formula: C20H14O5
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C20H14O5/c1-11-13-7-15-16(12-5-3-2-4-6-12)10-24-17(15)9-18(13)25-20(23)14(11)8-19(21)22/h2-7,9-10H,8H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.327 g/mol  logS: -6.86046  SlogP: 4.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045002  Sterimol/B1: 2.29734  Sterimol/B2: 2.90845  Sterimol/B3: 3.96647
  Sterimol/B4: 7.26016  Sterimol/L: 15.7879 
 
 Surface and Volume Properties
  Accessible surface: 553.817  Positive charged surface: 289.845  Negative charged surface: 259.083  Volume: 302.75
  Hydrophobic surface: 397.8  Hydrophilic surface: 156.017
 
 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


MMs00760635
CHEMBRIDGE-ZINC04043840