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PUBCHEM-ZINC01997841

 MMsINC code: MMs02840449
Type: Ionized
Formula: C10H16NO2+
SMILES:   O(C)c1ccccc1C(O)C([NH3+])C
InChI:   InChI=1/C10H15NO2/c1-7(11)10(12)8-5-3-4-6-9(8)13-2/h3-7,10,12H,11H2,1-2H3/p+1/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.20046  SlogP: 0.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150569  Sterimol/B1: 3.08509  Sterimol/B2: 3.53234  Sterimol/B3: 4.05352
  Sterimol/B4: 5.95995  Sterimol/L: 10.6866 
 
 Surface and Volume Properties
  Accessible surface: 395.13  Positive charged surface: 308.245  Negative charged surface: 86.8853  Volume: 193.5
  Hydrophobic surface: 290.75  Hydrophilic surface: 104.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02840448
PUBCHEM-ZINC01997841