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PUBCHEM-ZINC02016171

 MMsINC code: MMs02852283
Type: Ionized
Formula: C12H18NO2+
SMILES:   O(C)c1c2CCC([NH3+])Cc2ccc1OC
InChI:   InChI=1/C12H17NO2/c1-14-11-6-3-8-7-9(13)4-5-10(8)12(11)15-2/h3,6,9H,4-5,7,13H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.57328  SlogP: 0.80294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495243  Sterimol/B1: 2.70162  Sterimol/B2: 3.15147  Sterimol/B3: 3.3383
  Sterimol/B4: 6.17824  Sterimol/L: 13.2382 
 
 Surface and Volume Properties
  Accessible surface: 436.032  Positive charged surface: 372.696  Negative charged surface: 63.3359  Volume: 216.125
  Hydrophobic surface: 357.673  Hydrophilic surface: 78.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02852282
PUBCHEM-ZINC02016171