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COMGENEX-ZINC06727882

 MMsINC code: MMs01196112
Type: Neutral
Formula: C23H27NO4
SMILES:   O1CCCC1C(=O)N(Cc1c2OCOc2ccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C23H27NO4/c1-17(12-13-18-7-3-2-4-8-18)24(23(25)21-11-6-14-26-21)15-19-9-5-10-20-22(19)28-16-27-20/h2-5,7-10,17,21H,6,11-16H2,1H3/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -4.43349  SlogP: 4.21057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400735  Sterimol/B1: 2.08588  Sterimol/B2: 2.88248  Sterimol/B3: 7.50194
  Sterimol/B4: 8.73222  Sterimol/L: 14.8941 
 
 Surface and Volume Properties
  Accessible surface: 610.185  Positive charged surface: 407.018  Negative charged surface: 203.167  Volume: 379.5
  Hydrophobic surface: 521.636  Hydrophilic surface: 88.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.