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OTAVA-ZINC01939160

 MMsINC code: MMs02570884
Type: Neutral
Formula: C23H27NO4
SMILES:   O(C(=O)C(Oc1ccc(cc1)C(=O)Nc1ccccc1C)C)C1CCCCC1
InChI:   InChI=1/C23H27NO4/c1-16-8-6-7-11-21(16)24-22(25)18-12-14-20(15-13-18)27-17(2)23(26)28-19-9-4-3-5-10-19/h6-8,11-15,17,19H,3-5,9-10H2,1-2H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -5.77224  SlogP: 4.89052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335608  Sterimol/B1: 2.31524  Sterimol/B2: 3.31269  Sterimol/B3: 4.17307
  Sterimol/B4: 6.81957  Sterimol/L: 22.182 
 
 Surface and Volume Properties
  Accessible surface: 701.123  Positive charged surface: 445.815  Negative charged surface: 255.308  Volume: 382.375
  Hydrophobic surface: 616.055  Hydrophilic surface: 85.068
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.