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PUBCHEM-ZINC01024770

 MMsINC code: MMs02759528
Type: Neutral
Formula: C23H33NO6
SMILES:   OC1(CC(=O)C(C(OCC)=O)C(C1C(OCC)=O)c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C23H33NO6/c1-6-24(7-2)16-12-10-15(11-13-16)18-19(21(26)29-8-3)17(25)14-23(5,28)20(18)22(27)30-9-4/h10-13,18-20,28H,6-9,14H2,1-5H3/t18-,19+,20+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.518 g/mol  logS: -3.3468  SlogP: 2.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222119  Sterimol/B1: 3.76452  Sterimol/B2: 4.39561  Sterimol/B3: 6.09081
  Sterimol/B4: 10.7616  Sterimol/L: 14.2805 
 
 Surface and Volume Properties
  Accessible surface: 711.703  Positive charged surface: 511.49  Negative charged surface: 200.214  Volume: 411.125
  Hydrophobic surface: 495.981  Hydrophilic surface: 215.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.