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PUBCHEM-ZINC02005702

 MMsINC code: MMs02846053
Type: Ionized
Formula: C10H13N2O2+
SMILES:   Oc1c2[nH]cc(c2ccc1O)CC[NH3+]
InChI:   InChI=1/C10H12N2O2/c11-4-3-6-5-12-9-7(6)1-2-8(13)10(9)14/h1-2,5,12-14H,3-4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -0.65288  SlogP: 0.36347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508287  Sterimol/B1: 2.44767  Sterimol/B2: 3.03488  Sterimol/B3: 3.395
  Sterimol/B4: 5.91324  Sterimol/L: 12.116 
 
 Surface and Volume Properties
  Accessible surface: 398.421  Positive charged surface: 287.645  Negative charged surface: 105.75  Volume: 186.5
  Hydrophobic surface: 186.851  Hydrophilic surface: 211.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02846052
PUBCHEM-ZINC02005702