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PUBCHEM-ZINC03705572

 MMsINC code: MMs03051346
Type: Ionized
Formula: C10H16NO2+
SMILES:   O(C)c1cc(OC)ccc1C([NH3+])C
InChI:   InChI=1/C10H15NO2/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-7H,11H2,1-3H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1654 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: 0.0580513  Sterimol/B1: 2.07476  Sterimol/B2: 2.49984  Sterimol/B3: 3.24131
  Sterimol/B4: 7.46504  Sterimol/L: 12.1098 
 
 Surface and Volume Properties
  Accessible surface: 406.277  Positive charged surface: 336.193  Negative charged surface: 70.0845  Volume: 192.875
  Hydrophobic surface: 326.154  Hydrophilic surface: 80.123
 
 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:


MMs03051345
PUBCHEM-ZINC03705572