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CHEMBLOCK-ZINC04698396

 MMsINC code: MMs00570860
Type: Neutral
Formula: C27H29NO3
SMILES:   O(C(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1)CCCCC
InChI:   InChI=1/C27H29NO3/c1-2-3-9-20-31-27(30)23-16-18-24(19-17-23)28-26(29)25-13-8-7-12-22(25)15-14-21-10-5-4-6-11-21/h4-8,10-13,16-19H,2-3,9,14-15,20H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -7.78732  SlogP: 6.07104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239813  Sterimol/B1: 2.84862  Sterimol/B2: 4.45037  Sterimol/B3: 6.99441
  Sterimol/B4: 7.22764  Sterimol/L: 21.8686 
 
 Surface and Volume Properties
  Accessible surface: 772.37  Positive charged surface: 488.341  Negative charged surface: 284.029  Volume: 430.125
  Hydrophobic surface: 697.095  Hydrophilic surface: 75.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.