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ENAMINE-ZINC02582569

 MMsINC code: MMs01252107
Type: Ionized
Formula: C12H18NO2+
SMILES:   O(C)c1cc(OC)ccc1C1[NH2+]CCC1
InChI:   InChI=1/C12H17NO2/c1-14-9-5-6-10(12(8-9)15-2)11-4-3-7-13-11/h5-6,8,11,13H,3-4,7H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.75413  SlogP: 1.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575205  Sterimol/B1: 2.78516  Sterimol/B2: 3.00552  Sterimol/B3: 3.1417
  Sterimol/B4: 6.72321  Sterimol/L: 13.3155 
 
 Surface and Volume Properties
  Accessible surface: 438.959  Positive charged surface: 376.258  Negative charged surface: 62.7008  Volume: 217.5
  Hydrophobic surface: 395.32  Hydrophilic surface: 43.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01252106
ENAMINE-ZINC02582569