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CHEMBRIDGE-ZINC01151216

 MMsINC code: MMs00672541
Type: Neutral
Formula: C23H31NO4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C23H31NO4/c1-5-26-20-15-19(16-21(27-6-2)22(20)28-7-3)23(25)24-17(4)13-14-18-11-9-8-10-12-18/h8-12,15-17H,5-7,13-14H2,1-4H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -5.02213  SlogP: 4.63377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846659  Sterimol/B1: 2.55612  Sterimol/B2: 2.87597  Sterimol/B3: 5.44772
  Sterimol/B4: 9.61972  Sterimol/L: 17.964 
 
 Surface and Volume Properties
  Accessible surface: 746.473  Positive charged surface: 507.171  Negative charged surface: 239.303  Volume: 402.875
  Hydrophobic surface: 613.352  Hydrophilic surface: 133.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.