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BACHEM-ZINC00621987

 MMsINC code: MMs00482130
Type: Neutral
Formula: C24H27NO5
SMILES:   O(C(C)(C)C)C1CC(N(C1)C(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C24H27NO5/c1-24(2,3)30-15-12-21(22(26)27)25(13-15)23(28)29-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,27)/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.45737  SlogP: 4.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798676  Sterimol/B1: 3.28207  Sterimol/B2: 4.37377  Sterimol/B3: 4.84799
  Sterimol/B4: 8.47736  Sterimol/L: 17.7536 
 
 Surface and Volume Properties
  Accessible surface: 689.676  Positive charged surface: 420.837  Negative charged surface: 260.536  Volume: 395.875
  Hydrophobic surface: 525.076  Hydrophilic surface: 164.6
 
 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: 1
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Ions/Tautomers related molecules


MMs00482131
BACHEM-ZINC00621987