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CHEMBRIDGE-ZINC04869056

 MMsINC code: MMs00806920
Type: Neutral
Formula: C14H21NO3
SMILES:   O(CCCN(C)C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C14H21NO3/c1-11(16)12-6-7-13(14(10-12)17-4)18-9-5-8-15(2)3/h6-7,10H,5,8-9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -1.89757  SlogP: 2.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264336  Sterimol/B1: 2.04781  Sterimol/B2: 3.05077  Sterimol/B3: 3.16001
  Sterimol/B4: 8.46439  Sterimol/L: 16.3707 
 
 Surface and Volume Properties
  Accessible surface: 529.421  Positive charged surface: 419.343  Negative charged surface: 110.078  Volume: 261
  Hydrophobic surface: 472.67  Hydrophilic surface: 56.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00806921
CHEMBRIDGE-ZINC04869056