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OTAVA-ZINC01938836

 MMsINC code: MMs02570613
Type: Neutral
Formula: C23H29NO4
SMILES:   O(C(C(OCCCCC)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C23H29NO4/c1-4-6-9-16-27-23(26)17(3)28-20-14-12-19(13-15-20)22(25)24-21-11-8-7-10-18(21)5-2/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -6.37574  SlogP: 5.00197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027334  Sterimol/B1: 2.56705  Sterimol/B2: 3.70693  Sterimol/B3: 4.98057
  Sterimol/B4: 7.04319  Sterimol/L: 23.5206 
 
 Surface and Volume Properties
  Accessible surface: 740.954  Positive charged surface: 479.126  Negative charged surface: 261.829  Volume: 392.625
  Hydrophobic surface: 606.242  Hydrophilic surface: 134.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.