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ENAMINE-ZINC03234995

 MMsINC code: MMs01321208
Type: Neutral
Formula: C18H25NO4
SMILES:   O(CC(OCC(=O)NC1CCCC(C)C1C)=O)c1ccccc1
InChI:   InChI=1/C18H25NO4/c1-13-7-6-10-16(14(13)2)19-17(20)11-23-18(21)12-22-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,19,20)/t13-,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -4.20413  SlogP: 2.5495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249953  Sterimol/B1: 2.38185  Sterimol/B2: 3.06742  Sterimol/B3: 4.58837
  Sterimol/B4: 4.74729  Sterimol/L: 20.6176 
 
 Surface and Volume Properties
  Accessible surface: 612.949  Positive charged surface: 408.608  Negative charged surface: 204.342  Volume: 318.5
  Hydrophobic surface: 485.598  Hydrophilic surface: 127.351
 
 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.