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NCID-ZINC06005340

 MMsINC code: MMs02515818
Type: Neutral
Formula: C23H34N2O7
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(OC)=O)(C)c1cccc
c1
InChI:   InChI=1/C23H34N2O7/c1-21(2,3)31-17(26)14-16(24-20(29)32-22(4,5)6)18(27)25-23(7,19(28)30-8)15-12-10-9-11-13-15/h9-13,16H,14H2,1-8H3,(H,24,29)(H,25,27)/t16-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.532 g/mol  logS: -4.76913  SlogP: 3.1276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137632  Sterimol/B1: 2.12279  Sterimol/B2: 3.31761  Sterimol/B3: 5.98854
  Sterimol/B4: 11.1217  Sterimol/L: 16.2166 
 
 Surface and Volume Properties
  Accessible surface: 749.899  Positive charged surface: 512.762  Negative charged surface: 237.137  Volume: 440
  Hydrophobic surface: 563.659  Hydrophilic surface: 186.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.