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AURORAFEINCHEMIE-ZINC03190139

 MMsINC code: MMs00455688
Type: Ionized
Formula: C10H16NO2+
SMILES:   OC(C[NH2+]Cc1ccccc1)CO
InChI:   InChI=1/C10H15NO2/c12-8-10(13)7-11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -0.69591  SlogP: -0.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602072  Sterimol/B1: 2.6253  Sterimol/B2: 3.38378  Sterimol/B3: 3.78213
  Sterimol/B4: 4.32041  Sterimol/L: 14.1263 
 
 Surface and Volume Properties
  Accessible surface: 413.705  Positive charged surface: 298.1  Negative charged surface: 115.605  Volume: 192.75
  Hydrophobic surface: 304.486  Hydrophilic surface: 109.219
 
 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:


MMs00455687
AURORAFEINCHEMIE-ZINC03190139