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PUBCHEM-ZINC05996432

 MMsINC code: MMs03480451
Type: Ionized
Formula: C9H14NO2+
SMILES:   Oc1ccccc1C(O)C[NH2+]C
InChI:   InChI=1/C9H13NO2/c1-10-6-9(12)7-4-2-3-5-8(7)11/h2-5,9-12H,6H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -0.5365  SlogP: -0.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110131  Sterimol/B1: 2.19697  Sterimol/B2: 3.86316  Sterimol/B3: 4.17669
  Sterimol/B4: 4.22747  Sterimol/L: 12.4185 
 
 Surface and Volume Properties
  Accessible surface: 381.554  Positive charged surface: 289.423  Negative charged surface: 92.1311  Volume: 174.625
  Hydrophobic surface: 253.792  Hydrophilic surface: 127.762
 
 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:


MMs03480450
PUBCHEM-ZINC05996432