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PUBCHEM-ZINC03675365

 MMsINC code: MMs03038295
Type: Neutral
Formula: C16H21NO
SMILES:   O=Cc1c2cc(ccc2[nH]c1C(C)(C)C)C(C)C
InChI:   InChI=1/C16H21NO/c1-10(2)11-6-7-14-12(8-11)13(9-18)15(17-14)16(3,4)5/h6-10,17H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.35 g/mol  logS: -4.10395  SlogP: 4.4013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784014  Sterimol/B1: 2.37471  Sterimol/B2: 4.62926  Sterimol/B3: 4.67809
  Sterimol/B4: 4.8748  Sterimol/L: 13.9073 
 
 Surface and Volume Properties
  Accessible surface: 487.684  Positive charged surface: 307.584  Negative charged surface: 174.098  Volume: 264.25
  Hydrophobic surface: 336.45  Hydrophilic surface: 151.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.