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ENAMINE-ZINC03262408

 MMsINC code: MMs01337524
Type: Neutral
Formula: C18H18N2O4
SMILES:   O=C1NC=CC=C1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C18H18N2O4/c21-16(11-24-18(23)14-8-4-10-19-17(14)22)20-15-9-3-6-12-5-1-2-7-13(12)15/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,19,22)(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.94943  SlogP: 1.38877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510342  Sterimol/B1: 2.47451  Sterimol/B2: 2.85822  Sterimol/B3: 4.24411
  Sterimol/B4: 7.3759  Sterimol/L: 17.2594 
 
 Surface and Volume Properties
  Accessible surface: 574.455  Positive charged surface: 355.349  Negative charged surface: 219.106  Volume: 302.75
  Hydrophobic surface: 434.675  Hydrophilic surface: 139.78
 
 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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Ions/Tautomers related molecules: no related molecules available.