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CHEMDIV-ZINC04910497

 MMsINC code: MMs00964363
Type: Neutral
Formula: C24H29NO3
SMILES:   O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccccc1)C1CCCCCCC1
InChI:   InChI=1/C24H29NO3/c1-16-22-20(14-18(15-21(22)26)17-10-6-5-7-11-17)25-23(16)24(27)28-19-12-8-3-2-4-9-13-19/h5-7,10-11,18-19,25H,2-4,8-9,12-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -5.25235  SlogP: 5.50549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532982  Sterimol/B1: 2.07273  Sterimol/B2: 3.34011  Sterimol/B3: 4.52904
  Sterimol/B4: 7.24676  Sterimol/L: 19.5469 
 
 Surface and Volume Properties
  Accessible surface: 664.643  Positive charged surface: 439.479  Negative charged surface: 225.163  Volume: 380.625
  Hydrophobic surface: 573.976  Hydrophilic surface: 90.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.