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CHEMDIV-ZINC04133988

 MMsINC code: MMs00928488
Type: Neutral
Formula: C23H21NO6
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1)CC(=O)c1ccccc1
InChI:   InChI=1/C23H21NO6/c25-20(15-6-2-1-3-7-15)14-30-23(29)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(27)28/h1-7,10-13,18-19H,8-9,14H2,(H,24,26)(H,27,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -3.99525  SlogP: 3.3318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378725  Sterimol/B1: 4.11939  Sterimol/B2: 4.24156  Sterimol/B3: 4.28849
  Sterimol/B4: 4.84825  Sterimol/L: 21.1336 
 
 Surface and Volume Properties
  Accessible surface: 680.746  Positive charged surface: 398.33  Negative charged surface: 282.416  Volume: 376.875
  Hydrophobic surface: 487.218  Hydrophilic surface: 193.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00928489
CHEMDIV-ZINC04133988