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CHEMDIV-ZINC04038781

 MMsINC code: MMs00924022
Type: Neutral
Formula: C19H15NO7
SMILES:   O1c2c(ccc(OCC(=O)Nc3cc(C(O)=O)c(O)cc3)c2)C(=CC1=O)C
InChI:   InChI=1/C19H15NO7/c1-10-6-18(23)27-16-8-12(3-4-13(10)16)26-9-17(22)20-11-2-5-15(21)14(7-11)19(24)25/h2-8,21H,9H2,1H3,(H,20,22)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.329 g/mol  logS: -4.75566  SlogP: 2.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137038  Sterimol/B1: 2.48345  Sterimol/B2: 2.96441  Sterimol/B3: 3.32912
  Sterimol/B4: 6.51791  Sterimol/L: 19.2422 
 
 Surface and Volume Properties
  Accessible surface: 615.911  Positive charged surface: 354.056  Negative charged surface: 261.856  Volume: 320
  Hydrophobic surface: 359.438  Hydrophilic surface: 256.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00924023
CHEMDIV-ZINC04038781