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PUBCHEM-ZINC02392131

 MMsINC code: MMs02887188
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5205 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: 0.0659264  Sterimol/B1: 3.53283  Sterimol/B2: 3.83298  Sterimol/B3: 4.03033
  Sterimol/B4: 7.5033  Sterimol/L: 17.6821 
 
 Surface and Volume Properties
  Accessible surface: 632.516  Positive charged surface: 384.222  Negative charged surface: 238.28  Volume: 351.125
  Hydrophobic surface: 503.299  Hydrophilic surface: 129.217
 
 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


MMs02887189
PUBCHEM-ZINC02392131