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PUBCHEM-ZINC06344891

 MMsINC code: MMs03678419
Type: Neutral
Formula: C22H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CC(CCC1)C(O)=O
InChI:   InChI=1/C22H23NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,23,26)(H,24,25)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.80088  SlogP: 4.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271337  Sterimol/B1: 2.49331  Sterimol/B2: 3.46817  Sterimol/B3: 4.02758
  Sterimol/B4: 7.93366  Sterimol/L: 18.6397 
 
 Surface and Volume Properties
  Accessible surface: 640.017  Positive charged surface: 398.727  Negative charged surface: 231.558  Volume: 350.5
  Hydrophobic surface: 500.574  Hydrophilic surface: 139.443
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03678420
PUBCHEM-ZINC06344891