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PUBCHEM-ZINC06051052

 MMsINC code: MMs03515557
Type: Neutral
Formula: C23H23NO5
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)c1ccc(cc1)CC)=O
InChI:   InChI=1/C23H23NO5/c1-3-5-12-24-21(26)18-11-10-17(13-19(18)22(24)27)23(28)29-14-20(25)16-8-6-15(4-2)7-9-16/h6-11,13H,3-5,12,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -6.44905  SlogP: 3.68477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161724  Sterimol/B1: 2.11652  Sterimol/B2: 3.06728  Sterimol/B3: 4.66722
  Sterimol/B4: 5.22971  Sterimol/L: 24.9276 
 
 Surface and Volume Properties
  Accessible surface: 711.463  Positive charged surface: 430.46  Negative charged surface: 281.003  Volume: 380.25
  Hydrophobic surface: 511  Hydrophilic surface: 200.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.