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PUBCHEM-ZINC03634982

 MMsINC code: MMs03029249
Type: Ionized
Formula: C9H12NO+
SMILES:   OC1c2c(CC1[NH3+])cccc2
InChI:   InChI=1/C9H11NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5,10H2/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.201 g/mol  logS: -1.00674  SlogP: -0.01793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162139  Sterimol/B1: 2.74184  Sterimol/B2: 3.38504  Sterimol/B3: 3.47273
  Sterimol/B4: 4.72519  Sterimol/L: 9.6912 
 
 Surface and Volume Properties
  Accessible surface: 337.834  Positive charged surface: 240.302  Negative charged surface: 97.5318  Volume: 156.625
  Hydrophobic surface: 239.285  Hydrophilic surface: 98.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03029248
PUBCHEM-ZINC03634982