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OTAVA-ZINC04291037

 MMsINC code: MMs02583467
Type: Neutral
Formula: C23H30N2O6
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1NCCCOC(=O)C(C)(C)C)CC
InChI:   InChI=1/C23H30N2O6/c1-6-29-20(26)15-9-10-18-16(13-15)19(17(14-25-18)21(27)30-7-2)24-11-8-12-31-22(28)23(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.501 g/mol  logS: -4.41037  SlogP: 3.9795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416076  Sterimol/B1: 2.55278  Sterimol/B2: 3.2717  Sterimol/B3: 3.55255
  Sterimol/B4: 14.5362  Sterimol/L: 17.9875 
 
 Surface and Volume Properties
  Accessible surface: 796.738  Positive charged surface: 568.122  Negative charged surface: 222.935  Volume: 422.125
  Hydrophobic surface: 573.26  Hydrophilic surface: 223.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.