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OTAVA-ZINC01938661

 MMsINC code: MMs02570450
Type: Neutral
Formula: C24H29NO4
SMILES:   O(C(=O)C(Oc1ccc(cc1)C(=O)Nc1cccc(C)c1C)C)C1CCCCC1
InChI:   InChI=1/C24H29NO4/c1-16-8-7-11-22(17(16)2)25-23(26)19-12-14-21(15-13-19)28-18(3)24(27)29-20-9-5-4-6-10-20/h7-8,11-15,18,20H,4-6,9-10H2,1-3H3,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -6.24616  SlogP: 5.19894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304749  Sterimol/B1: 2.78269  Sterimol/B2: 3.8126  Sterimol/B3: 4.41623
  Sterimol/B4: 5.9252  Sterimol/L: 22.9683 
 
 Surface and Volume Properties
  Accessible surface: 719.512  Positive charged surface: 460.105  Negative charged surface: 259.407  Volume: 396.875
  Hydrophobic surface: 633.612  Hydrophilic surface: 85.9
 
 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.