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PUBCHEM-ZINC05198074

 MMsINC code: MMs03223359
Type: Neutral
Formula: C22H13NO6
SMILES:   Oc1ccccc1N1C(=O)c2c(ccc(c2)C(=O)c2ccc(cc2)C(O)=O)C1=O
InChI:   InChI=1/C22H13NO6/c24-18-4-2-1-3-17(18)23-20(26)15-10-9-14(11-16(15)21(23)27)19(25)12-5-7-13(8-6-12)22(28)29/h1-11,24H,(H,28,29)

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Potential Energy
Epot(MMFF94)=136.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.347 g/mol  logS: -5.43885  SlogP: 3.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446347  Sterimol/B1: 2.35944  Sterimol/B2: 5.00463  Sterimol/B3: 5.12034
  Sterimol/B4: 6.32655  Sterimol/L: 17.9131 
 
 Surface and Volume Properties
  Accessible surface: 623.667  Positive charged surface: 312.383  Negative charged surface: 311.283  Volume: 338.375
  Hydrophobic surface: 376.969  Hydrophilic surface: 246.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03223360
PUBCHEM-ZINC05198074