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ASINEX-ZINC04141936

 MMsINC code: MMs00310340
Type: Neutral
Formula: C21H27NO5
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)cc1)CCCC
InChI:   InChI=1/C21H27NO5/c1-4-5-10-27-21(26)15-6-8-16(9-7-15)22-19(23)17-11-13(2)14(3)12-18(17)20(24)25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,22,23)(H,24,25)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -3.601  SlogP: 4.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282297  Sterimol/B1: 2.49986  Sterimol/B2: 3.91729  Sterimol/B3: 4.78086
  Sterimol/B4: 6.52159  Sterimol/L: 22.2152 
 
 Surface and Volume Properties
  Accessible surface: 691.832  Positive charged surface: 467.422  Negative charged surface: 224.41  Volume: 366.75
  Hydrophobic surface: 524.332  Hydrophilic surface: 167.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00310341
ASINEX-ZINC04141936