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ENAMINE-ZINC07155569

 MMsINC code: MMs01723209
Type: Neutral
Formula: C23H20N2O4
SMILES:   Oc1ccc(cc1)\C=C\1/CCc2c/1nc1c(cccc1)c2C(OCC(=O)NC)=O
InChI:   InChI=1/C23H20N2O4/c1-24-20(27)13-29-23(28)21-17-4-2-3-5-19(17)25-22-15(8-11-18(21)22)12-14-6-9-16(26)10-7-14/h2-7,9-10,12,26H,8,11,13H2,1H3,(H,24,27)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -4.64135  SlogP: 3.32997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040982  Sterimol/B1: 2.16121  Sterimol/B2: 2.19776  Sterimol/B3: 5.35186
  Sterimol/B4: 10.9426  Sterimol/L: 18.7702 
 
 Surface and Volume Properties
  Accessible surface: 670.988  Positive charged surface: 420.105  Negative charged surface: 245.379  Volume: 365
  Hydrophobic surface: 507.219  Hydrophilic surface: 163.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.