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PUBCHEM-ZINC02386113

 MMsINC code: MMs02886512
Type: Neutral
Formula: C22H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)(C)C)C(O)=O
InChI:   InChI=1/C22H25NO4/c1-22(2,3)12-19(20(24)25)23-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -6.16312  SlogP: 4.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542095  Sterimol/B1: 1.969  Sterimol/B2: 5.22615  Sterimol/B3: 5.52466
  Sterimol/B4: 6.34643  Sterimol/L: 16.8156 
 
 Surface and Volume Properties
  Accessible surface: 628.779  Positive charged surface: 374.237  Negative charged surface: 245.742  Volume: 362.375
  Hydrophobic surface: 466.061  Hydrophilic surface: 162.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02886513
PUBCHEM-ZINC02386113