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NCID-ZINC01585515

 MMsINC code: MMs02241873
Type: Neutral
Formula: C14H17NO2
SMILES:   O(C(=O)C)C1CN(CC=C1c1ccccc1)C
InChI:   InChI=1/C14H17NO2/c1-11(16)17-14-10-15(2)9-8-13(14)12-6-4-3-5-7-12/h3-8,14H,9-10H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.33611  SlogP: 1.9471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131345  Sterimol/B1: 2.38487  Sterimol/B2: 2.86135  Sterimol/B3: 4.2766
  Sterimol/B4: 7.1799  Sterimol/L: 12.8915 
 
 Surface and Volume Properties
  Accessible surface: 453.176  Positive charged surface: 334.017  Negative charged surface: 119.159  Volume: 237.625
  Hydrophobic surface: 407.081  Hydrophilic surface: 46.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02241874
NCID-ZINC01585515