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PUBCHEM-ZINC05377235

 MMsINC code: MMs03250700
Type: Ionized
Formula: C13H18NO2+
SMILES:   o1cccc1C(=O)CC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.46162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.292 g/mol  logS: -2.18924  SlogP: 1.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11171  Sterimol/B1: 2.097  Sterimol/B2: 3.59161  Sterimol/B3: 3.72994
  Sterimol/B4: 7.35167  Sterimol/L: 14.3399 
 
 Surface and Volume Properties
  Accessible surface: 494.764  Positive charged surface: 295.919  Negative charged surface: 198.844  Volume: 239.5
  Hydrophobic surface: 350.053  Hydrophilic surface: 144.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03250699
PUBCHEM-ZINC05377235