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IBS-ZINC02128938

 MMsINC code: MMs01792171
Type: Neutral
Formula: C23H28O6
SMILES:   O1C23C(C4CCC(O)(C(=O)COC(=O)C)C4(CC12)C)CCC1=CC(=O)C=CC13C
InChI:   InChI=1/C23H28O6/c1-13(24)28-12-18(26)22(27)9-7-16-17-5-4-14-10-15(25)6-8-20(14,2)23(17)19(29-23)11-21(16,22)3/h6,8,10,16-17,19,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,19-,20+,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.471 g/mol  logS: -3.76576  SlogP: 2.2889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131145  Sterimol/B1: 2.1884  Sterimol/B2: 2.78988  Sterimol/B3: 5.36232
  Sterimol/B4: 8.07633  Sterimol/L: 16.8443 
 
 Surface and Volume Properties
  Accessible surface: 608.863  Positive charged surface: 371.394  Negative charged surface: 237.469  Volume: 372.875
  Hydrophobic surface: 415.224  Hydrophilic surface: 193.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.