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NCID-ZINC01593359

 MMsINC code: MMs02247724
Type: Neutral
Formula: C18H14O5
SMILES:   OC(C(C(O)=O)C(O)=O)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C18H14O5/c19-16(15(17(20)21)18(22)23)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15-16,19H,(H,20,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.65982  SlogP: 2.9073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169289  Sterimol/B1: 2.54989  Sterimol/B2: 4.08761  Sterimol/B3: 4.4664
  Sterimol/B4: 9.46583  Sterimol/L: 12.7344 
 
 Surface and Volume Properties
  Accessible surface: 488.872  Positive charged surface: 258.555  Negative charged surface: 216.668  Volume: 276.125
  Hydrophobic surface: 304.038  Hydrophilic surface: 184.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02247725
NCID-ZINC01593359