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OTAVA-ZINC04318207

 MMsINC code: MMs02583537
Type: Neutral
Formula: C22H27NO6
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)CCCOc1ccccc1
InChI:   InChI=1/C22H27NO6/c1-26-19-11-10-17(15-20(19)27-2)12-13-23-21(24)16-29-22(25)9-6-14-28-18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -4.02982  SlogP: 2.76487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0309355  Sterimol/B1: 2.23666  Sterimol/B2: 3.48105  Sterimol/B3: 4.72293
  Sterimol/B4: 7.15876  Sterimol/L: 25.9649 
 
 Surface and Volume Properties
  Accessible surface: 776.045  Positive charged surface: 551.595  Negative charged surface: 224.45  Volume: 394.75
  Hydrophobic surface: 654.697  Hydrophilic surface: 121.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.