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IFLAB-ZINC04331316

 MMsINC code: MMs02042680
Type: Neutral
Formula: C17H15NO7
SMILES:   O1C(Nc2cc(O)c(cc2)C(O)=O)c2c(c(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C17H15NO7/c1-23-12-6-5-10-13(14(12)24-2)17(22)25-15(10)18-8-3-4-9(16(20)21)11(19)7-8/h3-7,15,18-19H,1-2H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.307 g/mol  logS: -3.06875  SlogP: 2.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717213  Sterimol/B1: 2.0715  Sterimol/B2: 3.65143  Sterimol/B3: 4.08974
  Sterimol/B4: 7.38743  Sterimol/L: 17.4721 
 
 Surface and Volume Properties
  Accessible surface: 578.019  Positive charged surface: 388.966  Negative charged surface: 189.052  Volume: 298.5
  Hydrophobic surface: 354.83  Hydrophilic surface: 223.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02042681
IFLAB-ZINC04331316