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NCID-ZINC01732571

 MMsINC code: MMs02355252
Type: Neutral
Formula: C24H27NO5
SMILES:   O1Cc2c(c(O)c(C\C=C(/CCC(=O)NCCc3ccccc3)\C)c(O)c2C)C1=O
InChI:   InChI=1/C24H27NO5/c1-15(9-11-20(26)25-13-12-17-6-4-3-5-7-17)8-10-18-22(27)16(2)19-14-30-24(29)21(19)23(18)28/h3-8,27-28H,9-14H2,1-2H3,(H,25,26)/b15-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.58951  SlogP: 3.97086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630367  Sterimol/B1: 2.24895  Sterimol/B2: 2.4464  Sterimol/B3: 6.46357
  Sterimol/B4: 8.74179  Sterimol/L: 20.4134 
 
 Surface and Volume Properties
  Accessible surface: 720.388  Positive charged surface: 473.575  Negative charged surface: 246.813  Volume: 398.75
  Hydrophobic surface: 528.067  Hydrophilic surface: 192.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.