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ASINEX-ZINC01337796

 MMsINC code: MMs00238971
Type: Neutral
Formula: C16H20N2O4
SMILES:   o1c2cc(n(c2cc1)CC(=O)N1CCCCC1)C(OCC)=O
InChI:   InChI=1/C16H20N2O4/c1-2-21-16(20)13-10-14-12(6-9-22-14)18(13)11-15(19)17-7-4-3-5-8-17/h6,9-10H,2-5,7-8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.81883  SlogP: 2.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127267  Sterimol/B1: 2.55675  Sterimol/B2: 3.32201  Sterimol/B3: 4.21917
  Sterimol/B4: 10.2739  Sterimol/L: 13.0492 
 
 Surface and Volume Properties
  Accessible surface: 529.912  Positive charged surface: 349.165  Negative charged surface: 180.747  Volume: 288.375
  Hydrophobic surface: 437.844  Hydrophilic surface: 92.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.