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CHEMBRIDGE-ZINC04841769

 MMsINC code: MMs00799012
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CCCN(C)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C14H21NO2/c1-4-14(16)12-6-8-13(9-7-12)17-11-5-10-15(2)3/h6-9H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.04896  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021554  Sterimol/B1: 2.50315  Sterimol/B2: 3.04411  Sterimol/B3: 3.06082
  Sterimol/B4: 5.66145  Sterimol/L: 17.5708 
 
 Surface and Volume Properties
  Accessible surface: 512.003  Positive charged surface: 392.401  Negative charged surface: 119.602  Volume: 255
  Hydrophobic surface: 450.218  Hydrophilic surface: 61.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00799013
CHEMBRIDGE-ZINC04841769