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IBS-ZINC02148217

 MMsINC code: MMs01795387
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(=O)CCCNC(OCc3ccccc3)=O)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C23H23NO6/c1-15-16(2)22(26)30-20-13-18(10-11-19(15)20)29-21(25)9-6-12-24-23(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.56549  SlogP: 4.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319386  Sterimol/B1: 2.69833  Sterimol/B2: 4.58143  Sterimol/B3: 4.58233
  Sterimol/B4: 5.38744  Sterimol/L: 23.19 
 
 Surface and Volume Properties
  Accessible surface: 735.848  Positive charged surface: 449.733  Negative charged surface: 286.115  Volume: 387
  Hydrophobic surface: 570.99  Hydrophilic surface: 164.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.