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ASINEX-ZINC00259006

 MMsINC code: MMs00101377
Type: Ionized
Formula: C9H12NO2+
SMILES:   O1c2cc(ccc2OC1)CC[NH3+]
InChI:   InChI=1/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.04198  SlogP: 0.19967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565247  Sterimol/B1: 2.59556  Sterimol/B2: 2.72179  Sterimol/B3: 2.91098
  Sterimol/B4: 4.90315  Sterimol/L: 12.2227 
 
 Surface and Volume Properties
  Accessible surface: 371.851  Positive charged surface: 285.729  Negative charged surface: 86.1226  Volume: 163.375
  Hydrophobic surface: 235.402  Hydrophilic surface: 136.449
 
 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:


MMs00101376
ASINEX-ZINC00259006