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ENAMINE-ZINC04205841

 MMsINC code: MMs01533853
Type: Ionized
Formula: C9H12NO2+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]C
InChI:   InChI=1/C9H11NO2/c1-10-5-7-2-3-8-9(4-7)12-6-11-8/h2-4,10H,5-6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.05609  SlogP: 0.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584373  Sterimol/B1: 2.47202  Sterimol/B2: 2.95246  Sterimol/B3: 3.23062
  Sterimol/B4: 4.62042  Sterimol/L: 12.2004 
 
 Surface and Volume Properties
  Accessible surface: 369.369  Positive charged surface: 289.748  Negative charged surface: 79.6202  Volume: 165.625
  Hydrophobic surface: 255.828  Hydrophilic surface: 113.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01533852
ENAMINE-ZINC04205841