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SPECS-ZINC04666374

 MMsINC code: MMs03942635
Type: Neutral
Formula: C17H27NO2
SMILES:   OCC(NC(=O)C(C)c1ccc(cc1)CC(C)C)CC
InChI:   InChI=1/C17H27NO2/c1-5-16(11-19)18-17(20)13(4)15-8-6-14(7-9-15)10-12(2)3/h6-9,12-13,16,19H,5,10-11H2,1-4H3,(H,18,20)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -4.14027  SlogP: 2.87567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779314  Sterimol/B1: 2.22653  Sterimol/B2: 2.97486  Sterimol/B3: 4.43733
  Sterimol/B4: 7.53313  Sterimol/L: 16.6354 
 
 Surface and Volume Properties
  Accessible surface: 565.388  Positive charged surface: 415.713  Negative charged surface: 149.675  Volume: 303.625
  Hydrophobic surface: 428.082  Hydrophilic surface: 137.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.