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PUBCHEM-ZINC01006312

 MMsINC code: MMs02755232
Type: Neutral
Formula: C22H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CCCCC1C(O)=O
InChI:   InChI=1/C22H23NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,7-10,18-20H,5-6,11-13H2,(H,23,26)(H,24,25)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.11433  SlogP: 4.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319003  Sterimol/B1: 2.4424  Sterimol/B2: 3.47425  Sterimol/B3: 4.06365
  Sterimol/B4: 7.9543  Sterimol/L: 17.4408 
 
 Surface and Volume Properties
  Accessible surface: 629.629  Positive charged surface: 394.622  Negative charged surface: 225.275  Volume: 352.125
  Hydrophobic surface: 509.6  Hydrophilic surface: 120.029
 
 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


MMs02755233
PUBCHEM-ZINC01006312