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PUBCHEM-ZINC06424690

 MMsINC code: MMs03724346
Type: Neutral
Formula: C11H15NO2
SMILES:   Oc1cc2c(cc1O)CCNC2CC
InChI:   InChI=1/C11H15NO2/c1-2-9-8-6-11(14)10(13)5-7(8)3-4-12-9/h5-6,9,12-14H,2-4H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.11433  SlogP: 1.79007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805472  Sterimol/B1: 2.76347  Sterimol/B2: 3.00873  Sterimol/B3: 3.09065
  Sterimol/B4: 6.06946  Sterimol/L: 11.4594 
 
 Surface and Volume Properties
  Accessible surface: 394.365  Positive charged surface: 286.559  Negative charged surface: 107.806  Volume: 192
  Hydrophobic surface: 258.275  Hydrophilic surface: 136.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03724347
PUBCHEM-ZINC06424690