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CHEMBRIDGE-ZINC02853748

 MMsINC code: MMs00727289
Type: Neutral
Formula: C17H11NO6
SMILES:   O1c2cc(ccc2OC1)CN1C(=O)c2c(ccc(c2)C(O)=O)C1=O
InChI:   InChI=1/C17H11NO6/c19-15-11-3-2-10(17(21)22)6-12(11)16(20)18(15)7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.276 g/mol  logS: -3.62713  SlogP: 2.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107927  Sterimol/B1: 2.55943  Sterimol/B2: 3.72344  Sterimol/B3: 4.28097
  Sterimol/B4: 5.89186  Sterimol/L: 16.6764 
 
 Surface and Volume Properties
  Accessible surface: 524.961  Positive charged surface: 306.107  Negative charged surface: 218.854  Volume: 276.25
  Hydrophobic surface: 295.214  Hydrophilic surface: 229.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00727290
CHEMBRIDGE-ZINC02853748