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ENAMINE-ZINC05060493

 MMsINC code: MMs01580264
Type: Tautomer
Formula: C19H29NO3
SMILES:   O(CC(O)CNC1CCCCCC1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C19H29NO3/c1-2-19(22)15-9-11-18(12-10-15)23-14-17(21)13-20-16-7-5-3-4-6-8-16/h9-12,16-17,20-21H,2-8,13-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.50006  SlogP: 3.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028656  Sterimol/B1: 2.68519  Sterimol/B2: 3.23285  Sterimol/B3: 3.78613
  Sterimol/B4: 6.525  Sterimol/L: 20.0904 
 
 Surface and Volume Properties
  Accessible surface: 628.207  Positive charged surface: 448.646  Negative charged surface: 179.561  Volume: 334.25
  Hydrophobic surface: 512.954  Hydrophilic surface: 115.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01580263
ENAMINE-ZINC05060493