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NCID-ZINC01635222

 MMsINC code: MMs02279017
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(C)c1cc(ccc1OC)C([NH3+])CC(C)C
InChI:   InChI=1/C13H21NO2/c1-9(2)7-11(14)10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9,11H,7,14H2,1-4H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0287 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: 0.101261  Sterimol/B1: 3.34377  Sterimol/B2: 4.13282  Sterimol/B3: 4.34279
  Sterimol/B4: 5.25293  Sterimol/L: 14.4836 
 
 Surface and Volume Properties
  Accessible surface: 492.453  Positive charged surface: 406.838  Negative charged surface: 85.6146  Volume: 247.375
  Hydrophobic surface: 386.339  Hydrophilic surface: 106.114
 
 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:


MMs02279016
NCID-ZINC01635222