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BACHEM-ZINC02560900

 MMsINC code: MMs00484014
Type: Ionized
Formula: C21H20NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)=C)C(=O)[O-]
InChI:   InChI=1/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -5.37093  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472179  Sterimol/B1: 2.24098  Sterimol/B2: 4.12941  Sterimol/B3: 4.77942
  Sterimol/B4: 7.67511  Sterimol/L: 15.275 
 
 Surface and Volume Properties
  Accessible surface: 623.115  Positive charged surface: 334.446  Negative charged surface: 278.587  Volume: 344
  Hydrophobic surface: 475.196  Hydrophilic surface: 147.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00484013
BACHEM-ZINC02560900