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PUBCHEM-ZINC03634981

 MMsINC code: MMs03029247
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)=45.9356 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: 0.219796  Sterimol/B1: 2.90586  Sterimol/B2: 3.1854  Sterimol/B3: 3.52675
  Sterimol/B4: 4.67591  Sterimol/L: 9.40196 
 
 Surface and Volume Properties
  Accessible surface: 340.526  Positive charged surface: 239.412  Negative charged surface: 101.113  Volume: 156.625
  Hydrophobic surface: 229.797  Hydrophilic surface: 110.729
 
 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:


MMs03029246
PUBCHEM-ZINC03634981