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ASINEX-ZINC04893995

 MMsINC code: MMs00397178
Type: Neutral
Formula: C14H20N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCNCC1
InChI:   InChI=1/C14H20N2O4/c1-18-11-8-10(9-12(19-2)13(11)20-3)14(17)16-6-4-15-5-7-16/h8-9,15H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -1.49194  SlogP: 0.7578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140151  Sterimol/B1: 2.4949  Sterimol/B2: 2.81459  Sterimol/B3: 4.75576
  Sterimol/B4: 9.01187  Sterimol/L: 13.7562 
 
 Surface and Volume Properties
  Accessible surface: 510.48  Positive charged surface: 441.936  Negative charged surface: 68.5433  Volume: 268.75
  Hydrophobic surface: 429.379  Hydrophilic surface: 81.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00397179
ASINEX-ZINC04893995