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PUBCHEM-ZINC00216772

 MMsINC code: MMs02641010
Type: Neutral
Formula: C17H21NO2
SMILES:   O1C=C(CN(CC(C)=C)CC)C(=O)c2cc(ccc12)C
InChI:   InChI=1/C17H21NO2/c1-5-18(9-12(2)3)10-14-11-20-16-7-6-13(4)8-15(16)17(14)19/h6-8,11H,2,5,9-10H2,1,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.70358  SlogP: 3.35202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664169  Sterimol/B1: 2.21904  Sterimol/B2: 2.97343  Sterimol/B3: 4.03664
  Sterimol/B4: 7.15957  Sterimol/L: 15.0786 
 
 Surface and Volume Properties
  Accessible surface: 521.181  Positive charged surface: 327.938  Negative charged surface: 193.242  Volume: 285.375
  Hydrophobic surface: 433.53  Hydrophilic surface: 87.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02641011
PUBCHEM-ZINC00216772