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OTAVA-ZINC06142520

 MMsINC code: MMs02605417
Type: Neutral
Formula: C23H28N2O6
SMILES:   O(CC(=O)NC(CCCCNC(=O)COc1ccccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C23H28N2O6/c1-29-23(28)20(25-22(27)17-31-19-12-6-3-7-13-19)14-8-9-15-24-21(26)16-30-18-10-4-2-5-11-18/h2-7,10-13,20H,8-9,14-17H2,1H3,(H,24,26)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -4.6386  SlogP: 2.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022737  Sterimol/B1: 2.42236  Sterimol/B2: 3.50412  Sterimol/B3: 3.58978
  Sterimol/B4: 12.8888  Sterimol/L: 23.5512 
 
 Surface and Volume Properties
  Accessible surface: 809.043  Positive charged surface: 536.599  Negative charged surface: 272.444  Volume: 415
  Hydrophobic surface: 667.224  Hydrophilic surface: 141.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.