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IBS-ZINC02330944

 MMsINC code: MMs01834437
Type: Neutral
Formula: C24H27NO3
SMILES:   O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(O)c(CN1CCCCC1)c(c2)C
InChI:   InChI=1/C24H27NO3/c1-16-13-21-22(23(26)20(16)15-25-11-7-4-8-12-25)17(2)19(24(27)28-21)14-18-9-5-3-6-10-18/h3,5-6,9-10,13,26H,4,7-8,11-12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -5.67793  SlogP: 4.88809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13339  Sterimol/B1: 2.51672  Sterimol/B2: 3.3989  Sterimol/B3: 5.44691
  Sterimol/B4: 7.90253  Sterimol/L: 15.8869 
 
 Surface and Volume Properties
  Accessible surface: 633.165  Positive charged surface: 428.091  Negative charged surface: 205.074  Volume: 375.5
  Hydrophobic surface: 554.071  Hydrophilic surface: 79.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01834438
IBS-ZINC02330944