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PUBCHEM-ZINC05525455

 MMsINC code: MMs03297364
Type: Ionized
Formula: C12H17N2O2+
SMILES:   o1cccc1\C=C\C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C12H16N2O2/c1-13-6-8-14(9-7-13)12(15)5-4-11-3-2-10-16-11/h2-5,10H,6-9H2,1H3/p+1/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.28 g/mol  logS: -1.70475  SlogP: -0.3503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590241  Sterimol/B1: 2.52887  Sterimol/B2: 2.8116  Sterimol/B3: 4.18702
  Sterimol/B4: 5.30599  Sterimol/L: 15.4225 
 
 Surface and Volume Properties
  Accessible surface: 466.353  Positive charged surface: 333.661  Negative charged surface: 132.692  Volume: 227.625
  Hydrophobic surface: 378.69  Hydrophilic surface: 87.663
 
 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:


MMs03297363
PUBCHEM-ZINC05525455