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ASINEX-ZINC03984818

 MMsINC code: MMs00295073
Type: Neutral
Formula: C15H18N2O5
SMILES:   O(C)c1cc2c(NC(=O)C(C(=O)NCCC)=C2O)cc1OC
InChI:   InChI=1/C15H18N2O5/c1-4-5-16-14(19)12-13(18)8-6-10(21-2)11(22-3)7-9(8)17-15(12)20/h6-7H,4-5H2,1-3H3,(H,16,19)(H2,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.318 g/mol  logS: -2.70117  SlogP: 1.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370909  Sterimol/B1: 2.54744  Sterimol/B2: 4.59327  Sterimol/B3: 5.06027
  Sterimol/B4: 5.38831  Sterimol/L: 17.2168 
 
 Surface and Volume Properties
  Accessible surface: 556.319  Positive charged surface: 410.865  Negative charged surface: 145.455  Volume: 280.375
  Hydrophobic surface: 375.815  Hydrophilic surface: 180.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.