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NCID-ZINC01635223

 MMsINC code: MMs02279019
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(C)c1ccc(OC)cc1C([NH3+])CC(C)C
InChI:   InChI=1/C13H21NO2/c1-9(2)7-12(14)11-8-10(15-3)5-6-13(11)16-4/h5-6,8-9,12H,7,14H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -2.68559  SlogP: 2.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707526  Sterimol/B1: 2.39496  Sterimol/B2: 4.47227  Sterimol/B3: 5.73271
  Sterimol/B4: 5.79893  Sterimol/L: 12.9356 
 
 Surface and Volume Properties
  Accessible surface: 479.986  Positive charged surface: 391.026  Negative charged surface: 88.9594  Volume: 245.375
  Hydrophobic surface: 390.276  Hydrophilic surface: 89.71
 
 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:


MMs02279018
NCID-ZINC01635223