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CHEMBRIDGE-ZINC03843338

 MMsINC code: MMs00754817
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C17H23NO3/c1-12(13-7-3-2-4-8-13)11-18-16(19)14-9-5-6-10-15(14)17(20)21/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3,(H,18,19)(H,20,21)/t12-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.88587  SlogP: 2.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108851  Sterimol/B1: 2.45286  Sterimol/B2: 2.91098  Sterimol/B3: 4.86237
  Sterimol/B4: 7.35782  Sterimol/L: 14.8596 
 
 Surface and Volume Properties
  Accessible surface: 536.693  Positive charged surface: 356.622  Negative charged surface: 180.071  Volume: 290.625
  Hydrophobic surface: 417.113  Hydrophilic surface: 119.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00754818
CHEMBRIDGE-ZINC03843338