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IBS-ZINC06624139

 MMsINC code: MMs01958117
Type: Neutral
Formula: C23H27NO5
SMILES:   O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)NC(CCc1ccccc1)C)c2
InChI:   InChI=1/C23H27NO5/c1-15(9-10-16-7-5-4-6-8-16)24-21(27)14-28-17-11-18(25)22-19(26)13-23(2,3)29-20(22)12-17/h4-8,11-12,15,25H,9-10,13-14H2,1-3H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -4.6447  SlogP: 3.65227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485955  Sterimol/B1: 2.09174  Sterimol/B2: 3.20016  Sterimol/B3: 5.37364
  Sterimol/B4: 8.21342  Sterimol/L: 21.2488 
 
 Surface and Volume Properties
  Accessible surface: 708.807  Positive charged surface: 450.993  Negative charged surface: 257.814  Volume: 388
  Hydrophobic surface: 525.344  Hydrophilic surface: 183.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.