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PUBCHEM-ZINC02694445

 MMsINC code: MMs02910918
Type: Neutral
Formula: C21H37NO2
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C21H37NO2/c1-8-16(2)18-11-9-10-12-19(18)24-14-17(23)13-22-21(6,7)15-20(3,4)5/h9-12,16-17,22-23H,8,13-15H2,1-7H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.532 g/mol  logS: -5.43485  SlogP: 4.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729153  Sterimol/B1: 1.99438  Sterimol/B2: 3.02224  Sterimol/B3: 5.04128
  Sterimol/B4: 8.6941  Sterimol/L: 16.6985 
 
 Surface and Volume Properties
  Accessible surface: 659.217  Positive charged surface: 456.562  Negative charged surface: 202.655  Volume: 376.25
  Hydrophobic surface: 498.091  Hydrophilic surface: 161.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02910919
PUBCHEM-ZINC02694445