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PUBCHEM-ZINC03733555

 MMsINC code: MMs03062364
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C)c1cc(OC)ccc1C1[NH2+]CCC1C
InChI:   InChI=1/C13H19NO2/c1-9-6-7-14-13(9)11-5-4-10(15-2)8-12(11)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3/p+1/t9-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.9559  SlogP: 1.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963586  Sterimol/B1: 2.21308  Sterimol/B2: 2.42338  Sterimol/B3: 4.39375
  Sterimol/B4: 7.63292  Sterimol/L: 13.2593 
 
 Surface and Volume Properties
  Accessible surface: 454.452  Positive charged surface: 379.392  Negative charged surface: 75.0599  Volume: 236.625
  Hydrophobic surface: 390.161  Hydrophilic surface: 64.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03062363
PUBCHEM-ZINC03733555