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ASINEX-ZINC04570578

 MMsINC code: MMs00352925
Type: Neutral
Formula: C14H18N2O3
SMILES:   OC(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C14H18N2O3/c1-10-4-6-12(7-5-10)15-14(19)16-8-2-3-11(9-16)13(17)18/h4-7,11H,2-3,8-9H2,1H3,(H,15,19)(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -2.10082  SlogP: 2.32352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273727  Sterimol/B1: 2.97518  Sterimol/B2: 3.21135  Sterimol/B3: 3.99222
  Sterimol/B4: 5.05271  Sterimol/L: 15.9053 
 
 Surface and Volume Properties
  Accessible surface: 494.528  Positive charged surface: 329.026  Negative charged surface: 165.502  Volume: 253.125
  Hydrophobic surface: 369.723  Hydrophilic surface: 124.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00352926
ASINEX-ZINC04570578