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PUBCHEM-ZINC05377235

 MMsINC code: MMs03250699
Type: Neutral
Formula: C13H17NO2
SMILES:   o1cccc1C(=O)CCN(CC=C)CC=C
InChI:   InChI=1/C13H17NO2/c1-3-8-14(9-4-2)10-7-12(15)13-6-5-11-16-13/h3-6,11H,1-2,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.21363  SlogP: 2.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821042  Sterimol/B1: 2.097  Sterimol/B2: 3.32205  Sterimol/B3: 3.53547
  Sterimol/B4: 7.54596  Sterimol/L: 14.394 
 
 Surface and Volume Properties
  Accessible surface: 485.168  Positive charged surface: 281.471  Negative charged surface: 203.697  Volume: 234.625
  Hydrophobic surface: 341.786  Hydrophilic surface: 143.382
 
 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


MMs03250700
PUBCHEM-ZINC05377235