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ASINEX-ZINC06679773

 MMsINC code: MMs00443784
Type: Ionized
Formula: C10H16NO2+
SMILES:   O(CC)c1cc(ccc1OC)C[NH3+]
InChI:   InChI=1/C10H15NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3,7,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.45338  SlogP: 1.1022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663921  Sterimol/B1: 2.56577  Sterimol/B2: 2.62097  Sterimol/B3: 2.70032
  Sterimol/B4: 7.80787  Sterimol/L: 11.3893 
 
 Surface and Volume Properties
  Accessible surface: 428.447  Positive charged surface: 356.955  Negative charged surface: 71.4918  Volume: 192
  Hydrophobic surface: 314.415  Hydrophilic surface: 114.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00443783
ASINEX-ZINC06679773