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PUBCHEM-ZINC01852658

 MMsINC code: MMs02826540
Type: Ionized
Formula: C12H14NO+
SMILES:   O(C)c1c2c(cccc2)c(cc1)C[NH3+]
InChI:   InChI=1/C12H13NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,8,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.25 g/mol  logS: -2.95367  SlogP: 1.8567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056095  Sterimol/B1: 2.58753  Sterimol/B2: 2.79165  Sterimol/B3: 3.46071
  Sterimol/B4: 6.63713  Sterimol/L: 11.9225 
 
 Surface and Volume Properties
  Accessible surface: 403.626  Positive charged surface: 293.88  Negative charged surface: 99.4892  Volume: 199.75
  Hydrophobic surface: 325.781  Hydrophilic surface: 77.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02826539
PUBCHEM-ZINC01852658