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ASINEX-ZINC00468088

 MMsINC code: MMs00136126
Type: Neutral
Formula: C17H20N2O6
SMILES:   O1CCCC1C(=O)Nc1cc(cc(NC(=O)C2OCCC2)c1)C(O)=O
InChI:   InChI=1/C17H20N2O6/c20-15(13-3-1-5-24-13)18-11-7-10(17(22)23)8-12(9-11)19-16(21)14-4-2-6-25-14/h7-9,13-14H,1-6H2,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.355 g/mol  logS: -3.1485  SlogP: 1.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346734  Sterimol/B1: 3.23522  Sterimol/B2: 3.38385  Sterimol/B3: 5.53091
  Sterimol/B4: 6.43032  Sterimol/L: 17.957 
 
 Surface and Volume Properties
  Accessible surface: 613.52  Positive charged surface: 432.111  Negative charged surface: 181.409  Volume: 313.75
  Hydrophobic surface: 407.48  Hydrophilic surface: 206.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00136127
ASINEX-ZINC00468088