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AURORAFEINCHEMIE-ZINC04028538

 MMsINC code: MMs00462857
Type: Neutral
Formula: C24H33NO4
SMILES:   O1C2C(C(CNCCc3ccccc3OC)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3/t15-,18+,20+,21+,22+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -3.50535  SlogP: 3.11227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423932  Sterimol/B1: 2.41555  Sterimol/B2: 3.31815  Sterimol/B3: 3.69067
  Sterimol/B4: 7.75271  Sterimol/L: 19.1739 
 
 Surface and Volume Properties
  Accessible surface: 673.892  Positive charged surface: 485.547  Negative charged surface: 188.345  Volume: 399.875
  Hydrophobic surface: 542.447  Hydrophilic surface: 131.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00462858
AURORAFEINCHEMIE-ZINC04028538