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ASINEX-ZINC01337835

 MMsINC code: MMs00238999
Type: Neutral
Formula: C14H18N2O4
SMILES:   o1c2cc(n(c2cc1)CC(=O)NC(C)C)C(OCC)=O
InChI:   InChI=1/C14H18N2O4/c1-4-19-14(18)11-7-12-10(5-6-20-12)16(11)8-13(17)15-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -2.82509  SlogP: 2.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109391  Sterimol/B1: 2.57116  Sterimol/B2: 2.58549  Sterimol/B3: 4.17272
  Sterimol/B4: 8.3082  Sterimol/L: 12.5673 
 
 Surface and Volume Properties
  Accessible surface: 505.429  Positive charged surface: 315.07  Negative charged surface: 190.359  Volume: 267.125
  Hydrophobic surface: 362.869  Hydrophilic surface: 142.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.