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ASINEX-ZINC04893792

 MMsINC code: MMs00397030
Type: Neutral
Formula: C20H15NO5
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)Nc1cc2oc3c(c2cc1)cccc3
InChI:   InChI=1/C20H15NO5/c22-19(17-14-7-8-15(26-14)18(17)20(23)24)21-10-5-6-12-11-3-1-2-4-13(11)25-16(12)9-10/h1-9,14-15,17-18H,(H,21,22)(H,23,24)/t14-,15+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.342 g/mol  logS: -5.33392  SlogP: 3.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055188  Sterimol/B1: 3.59034  Sterimol/B2: 3.87273  Sterimol/B3: 3.95533
  Sterimol/B4: 4.61793  Sterimol/L: 17.8082 
 
 Surface and Volume Properties
  Accessible surface: 563.58  Positive charged surface: 327.751  Negative charged surface: 223.904  Volume: 309.375
  Hydrophobic surface: 391.459  Hydrophilic surface: 172.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00397031
ASINEX-ZINC04893792