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ASINEX-ZINC00909322

 MMsINC code: MMs00216155
Type: Neutral
Formula: C18H22N2O6
SMILES:   O1CCCC1COC(=O)C=1C(NC(=O)NC=1C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C18H22N2O6/c1-10-15(17(22)26-9-12-4-3-7-25-12)16(20-18(23)19-10)11-5-6-13(21)14(8-11)24-2/h5-6,8,12,16,21H,3-4,7,9H2,1-2H3,(H2,19,20,23)/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -2.90101  SlogP: 1.8464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216111  Sterimol/B1: 2.07097  Sterimol/B2: 4.08958  Sterimol/B3: 4.65863
  Sterimol/B4: 9.72582  Sterimol/L: 14.7783 
 
 Surface and Volume Properties
  Accessible surface: 592.93  Positive charged surface: 424.241  Negative charged surface: 168.689  Volume: 329.25
  Hydrophobic surface: 414.174  Hydrophilic surface: 178.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.