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ENAMINE-ZINC03418844

 MMsINC code: MMs01430658
Type: Neutral
Formula: C18H22N2O5
SMILES:   O=C1NC(C(C(OC)=O)=C(N1C)CCC)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H22N2O5/c1-5-6-13-14(17(22)25-4)15(19-18(23)20(13)2)11-7-9-12(10-8-11)16(21)24-3/h7-10,15H,5-6H2,1-4H3,(H,19,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -3.51029  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227739  Sterimol/B1: 2.50901  Sterimol/B2: 4.52784  Sterimol/B3: 6.56604
  Sterimol/B4: 7.07894  Sterimol/L: 15.0387 
 
 Surface and Volume Properties
  Accessible surface: 593.227  Positive charged surface: 442.482  Negative charged surface: 150.745  Volume: 328.375
  Hydrophobic surface: 450.418  Hydrophilic surface: 142.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.