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MAYBRIDGE-ZINC00056711

 MMsINC code: MMs02126664
Type: Neutral
Formula: C13H11NO6
SMILES:   O=C1N(C(CCC(O)=O)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.232 g/mol  logS: -2.0101  SlogP: 0.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171358  Sterimol/B1: 3.85452  Sterimol/B2: 4.44752  Sterimol/B3: 4.67872
  Sterimol/B4: 5.97276  Sterimol/L: 12.3893 
 
 Surface and Volume Properties
  Accessible surface: 470.078  Positive charged surface: 248.706  Negative charged surface: 221.371  Volume: 232.75
  Hydrophobic surface: 226.186  Hydrophilic surface: 243.892
 
 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


MMs02126665
MAYBRIDGE-ZINC00056711