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IBS-ZINC04044177

 MMsINC code: MMs01877516
Type: Neutral
Formula: C21H23NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(CCc1ccccc1)C3CC(C)=C
InChI:   InChI=1/C21H23NO4/c1-13(2)12-16-21-10-8-15(26-21)17(20(24)25)18(21)19(23)22(16)11-9-14-6-4-3-5-7-14/h3-8,10,15-18H,1,9,11-12H2,2H3,(H,24,25)/t15-,16+,17+,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -3.11227  SlogP: 2.43047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605979  Sterimol/B1: 2.55659  Sterimol/B2: 2.97501  Sterimol/B3: 4.13673
  Sterimol/B4: 8.21331  Sterimol/L: 16.1641 
 
 Surface and Volume Properties
  Accessible surface: 590.443  Positive charged surface: 354.68  Negative charged surface: 235.763  Volume: 342.5
  Hydrophobic surface: 415.258  Hydrophilic surface: 175.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01877517
IBS-ZINC04044177