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CHEMBRIDGE-ZINC02988214

 MMsINC code: MMs00746544
Type: Neutral
Formula: C18H16O5
SMILES:   O(CCC)c1cc2c(-c3c(cc(OCC(O)=O)cc3)C2=O)cc1
InChI:   InChI=1/C18H16O5/c1-2-7-22-11-3-5-13-14-6-4-12(23-10-17(19)20)9-16(14)18(21)15(13)8-11/h3-6,8-9H,2,7,10H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.321 g/mol  logS: -4.86415  SlogP: 3.1502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624034  Sterimol/B1: 2.37662  Sterimol/B2: 2.37682  Sterimol/B3: 2.83432
  Sterimol/B4: 5.92392  Sterimol/L: 20.9263 
 
 Surface and Volume Properties
  Accessible surface: 575.018  Positive charged surface: 340.066  Negative charged surface: 223.777  Volume: 290.25
  Hydrophobic surface: 388.329  Hydrophilic surface: 186.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00746545
CHEMBRIDGE-ZINC02988214