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PUBCHEM-ZINC01846539

 MMsINC code: MMs02824203
Type: Ionized
Formula: C9H14NO2+
SMILES:   Oc1c(C)c(ccc1O)CC[NH3+]
InChI:   InChI=1/C9H13NO2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3,11-12H,4-5,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -0.52345  SlogP: 0.19059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720117  Sterimol/B1: 2.16517  Sterimol/B2: 2.72664  Sterimol/B3: 2.96641
  Sterimol/B4: 6.56485  Sterimol/L: 11.4972 
 
 Surface and Volume Properties
  Accessible surface: 372.761  Positive charged surface: 273.785  Negative charged surface: 98.9761  Volume: 170.875
  Hydrophobic surface: 209.706  Hydrophilic surface: 163.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02824202
PUBCHEM-ZINC01846539