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CHEMSTAR-ZINC00990676

 MMsINC code: MMs01076900
Type: Neutral
Formula: C24H23NO4
SMILES:   O(c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H23NO4/c26-23(21-7-3-4-8-22(21)24(27)28)25-18-10-13-19(14-11-18)29-20-12-9-16-5-1-2-6-17(16)15-20/h1-2,5-6,9-15,21-22H,3-4,7-8H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -6.33918  SlogP: 5.4616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663878  Sterimol/B1: 3.63814  Sterimol/B2: 3.82118  Sterimol/B3: 4.04358
  Sterimol/B4: 7.77556  Sterimol/L: 17.88 
 
 Surface and Volume Properties
  Accessible surface: 648.462  Positive charged surface: 396.42  Negative charged surface: 241.323  Volume: 371.125
  Hydrophobic surface: 554.545  Hydrophilic surface: 93.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01076901
CHEMSTAR-ZINC00990676