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CHEMDIV-ZINC05170686

 MMsINC code: MMs00993739
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CC)c1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)CC(O)=O)cc1
InChI:   InChI=1/C21H25NO4/c1-4-26-19-7-5-18(6-8-19)22-21(25)17(13-20(23)24)12-16-10-14(2)9-15(3)11-16/h5-11,17H,4,12-13H2,1-3H3,(H,22,25)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.37601  SlogP: 3.97421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353946  Sterimol/B1: 2.97993  Sterimol/B2: 3.91643  Sterimol/B3: 4.97791
  Sterimol/B4: 5.80369  Sterimol/L: 19.8624 
 
 Surface and Volume Properties
  Accessible surface: 652.943  Positive charged surface: 416.57  Negative charged surface: 236.373  Volume: 357.75
  Hydrophobic surface: 523.265  Hydrophilic surface: 129.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00993740
CHEMDIV-ZINC05170686