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PUBCHEM-ZINC02037993

 MMsINC code: MMs02862334
Type: Ionized
Formula: C10H16NO2+
SMILES:   Oc1ccc(cc1)C(O)C[NH2+]CC
InChI:   InChI=1/C10H15NO2/c1-2-11-7-10(13)8-3-5-9(12)6-4-8/h3-6,10-13H,2,7H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -0.86371  SlogP: 0.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735671  Sterimol/B1: 3.13877  Sterimol/B2: 3.44608  Sterimol/B3: 3.83294
  Sterimol/B4: 4.20983  Sterimol/L: 14.1513 
 
 Surface and Volume Properties
  Accessible surface: 414.179  Positive charged surface: 297.974  Negative charged surface: 116.205  Volume: 192.625
  Hydrophobic surface: 277.094  Hydrophilic surface: 137.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02862333
PUBCHEM-ZINC02037993