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PUBCHEM-ZINC05963287

MMsINC code: MMs03463659

Type: Neutral
Formula: C12H17NO2
SMILES:   Oc1cc2c(cc1O)CCNC2C(C)C
InChI:   InChI=1/C12H17NO2/c1-7(2)12-9-6-11(15)10(14)5-8(9)3-4-13-12/h5-7,12-15H,3-4H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=55.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.3161  SlogP: 2.03607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150655  Sterimol/B1: 2.90451  Sterimol/B2: 3.45442  Sterimol/B3: 3.70489
  Sterimol/B4: 5.90099  Sterimol/L: 11.5192 
 
 Surface and Volume Properties
  Accessible surface: 408.784  Positive charged surface: 294.749  Negative charged surface: 114.036  Volume: 207.875
  Hydrophobic surface: 265.18  Hydrophilic surface: 143.604
 
 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


MMs03463660
PUBCHEM-ZINC05963287