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ASINEX-ZINC00178860

 MMsINC code: MMs00085731
Type: Neutral
Formula: C17H20N2O5
SMILES:   O1CCCC1COC(=O)C=1C(NC(=O)NC=1C)c1cc(O)ccc1
InChI:   InChI=1/C17H20N2O5/c1-10-14(16(21)24-9-13-6-3-7-23-13)15(19-17(22)18-10)11-4-2-5-12(20)8-11/h2,4-5,8,13,15,20H,3,6-7,9H2,1H3,(H2,18,19,22)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.85063  SlogP: 1.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154352  Sterimol/B1: 2.47446  Sterimol/B2: 4.23766  Sterimol/B3: 4.37049
  Sterimol/B4: 9.52318  Sterimol/L: 14.4494 
 
 Surface and Volume Properties
  Accessible surface: 565.309  Positive charged surface: 378.234  Negative charged surface: 187.075  Volume: 307.5
  Hydrophobic surface: 387.433  Hydrophilic surface: 177.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.