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PUBCHEM-ZINC05965205

 MMsINC code: MMs03465507
Type: Ionized
Formula: C11H16NO2+
SMILES:   Oc1c2c(ccc1O)C([NH+](C)C)CC2
InChI:   InChI=1/C11H15NO2/c1-12(2)9-5-3-8-7(9)4-6-10(13)11(8)14/h4,6,9,13-14H,3,5H2,1-2H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -0.89368  SlogP: 0.32507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183797  Sterimol/B1: 3.02012  Sterimol/B2: 3.5777  Sterimol/B3: 3.63523
  Sterimol/B4: 5.70515  Sterimol/L: 11.2111 
 
 Surface and Volume Properties
  Accessible surface: 388.685  Positive charged surface: 300.592  Negative charged surface: 88.0929  Volume: 198.25
  Hydrophobic surface: 253.505  Hydrophilic surface: 135.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03465506
PUBCHEM-ZINC05965205