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ENAMINE-ZINC04979817

 MMsINC code: MMs01571663
Type: Neutral
Formula: C20H29NO4
SMILES:   O(CCC(OCC(=O)NC1CCCC(C)C1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H29NO4/c1-14-7-9-17(10-8-14)24-12-11-20(23)25-13-19(22)21-18-6-4-5-15(2)16(18)3/h7-10,15-16,18H,4-6,11-13H2,1-3H3,(H,21,22)/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.455 g/mol  logS: -4.55997  SlogP: 3.24802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199878  Sterimol/B1: 2.90258  Sterimol/B2: 3.3696  Sterimol/B3: 3.94877
  Sterimol/B4: 5.1335  Sterimol/L: 22.9594 
 
 Surface and Volume Properties
  Accessible surface: 681.475  Positive charged surface: 467.014  Negative charged surface: 214.461  Volume: 357.125
  Hydrophobic surface: 559.555  Hydrophilic surface: 121.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.