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NCID-ZINC05956961

 MMsINC code: MMs02513663
Type: Neutral
Formula: C23H33NO7
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)C(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H33NO7/c1-22(2,3)30-18(25)14-17(24-21(28)31-23(4,5)6)19(26)16(20(27)29-7)13-15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3,(H,24,28)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.517 g/mol  logS: -4.41865  SlogP: 3.21247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136448  Sterimol/B1: 2.22753  Sterimol/B2: 4.10538  Sterimol/B3: 5.40951
  Sterimol/B4: 10.9426  Sterimol/L: 16.129 
 
 Surface and Volume Properties
  Accessible surface: 737.435  Positive charged surface: 498.885  Negative charged surface: 238.55  Volume: 429
  Hydrophobic surface: 550.752  Hydrophilic surface: 186.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.