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PUBCHEM-ZINC05664906

 MMsINC code: MMs03339806
Type: Neutral
Formula: C14H17NO2
SMILES:   OC(=O)\C=C(/C=C\c1ccc(N(C)C)cc1)\C
InChI:   InChI=1/C14H17NO2/c1-11(10-14(16)17)4-5-12-6-8-13(9-7-12)15(2)3/h4-10H,1-3H3,(H,16,17)/b5-4-,11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -3.25063  SlogP: 2.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14368  Sterimol/B1: 2.31597  Sterimol/B2: 3.82985  Sterimol/B3: 5.24651
  Sterimol/B4: 5.57611  Sterimol/L: 12.3636 
 
 Surface and Volume Properties
  Accessible surface: 457.294  Positive charged surface: 320.349  Negative charged surface: 136.945  Volume: 237.625
  Hydrophobic surface: 375.223  Hydrophilic surface: 82.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03339807
PUBCHEM-ZINC05664906