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CHEMDIV-ZINC00213865

 MMsINC code: MMs00841279
Type: Neutral
Formula: C13H18N2O3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C13H18N2O3/c1-15(2)11-8-6-10(7-9-11)14-12(16)4-3-5-13(17)18/h6-9H,3-5H2,1-2H3,(H,14,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -1.47583  SlogP: 1.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190382  Sterimol/B1: 2.10726  Sterimol/B2: 2.72674  Sterimol/B3: 2.8401
  Sterimol/B4: 6.12739  Sterimol/L: 17.553 
 
 Surface and Volume Properties
  Accessible surface: 505.772  Positive charged surface: 373.443  Negative charged surface: 132.329  Volume: 247.25
  Hydrophobic surface: 363.798  Hydrophilic surface: 141.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00841280
CHEMDIV-ZINC00213865