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ENAMINE-ZINC06585672

 MMsINC code: MMs01678073
Type: Ionized
Formula: C12H18NO+
SMILES:   O(C)c1ccc(cc1)C[NH+]1CCCC1
InChI:   InChI=1/C12H17NO/c1-14-12-6-4-11(5-7-12)10-13-8-2-3-9-13/h4-7H,2-3,8-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.8347  SlogP: 1.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918349  Sterimol/B1: 2.67725  Sterimol/B2: 3.29859  Sterimol/B3: 4.10653
  Sterimol/B4: 4.23469  Sterimol/L: 14.4007 
 
 Surface and Volume Properties
  Accessible surface: 430.926  Positive charged surface: 346.435  Negative charged surface: 84.4914  Volume: 212.125
  Hydrophobic surface: 396.348  Hydrophilic surface: 34.578
 
 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:


MMs01678072
ENAMINE-ZINC06585672