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ENAMINE-ZINC01711245

 MMsINC code: MMs01243550
Type: Ionized
Formula: C10H14NO2+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]CC
InChI:   InChI=1/C10H13NO2/c1-2-11-6-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.3833  SlogP: 0.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775719  Sterimol/B1: 2.30871  Sterimol/B2: 2.84965  Sterimol/B3: 4.26324
  Sterimol/B4: 4.64849  Sterimol/L: 13.5956 
 
 Surface and Volume Properties
  Accessible surface: 402.339  Positive charged surface: 299.375  Negative charged surface: 102.964  Volume: 183.125
  Hydrophobic surface: 292.424  Hydrophilic surface: 109.915
 
 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:


MMs01243549
ENAMINE-ZINC01711245