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CHEMDIV-ZINC00268428

 MMsINC code: MMs00848626
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C)c1ccc(cc1NC(=O)C1CC=CCC1C(O)=O)C(C)(C)C
InChI:   InChI=1/C19H25NO4/c1-19(2,3)12-9-10-16(24-4)15(11-12)20-17(21)13-7-5-6-8-14(13)18(22)23/h5-6,9-11,13-14H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.58423  SlogP: 3.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124934  Sterimol/B1: 3.52757  Sterimol/B2: 3.89563  Sterimol/B3: 4.63369
  Sterimol/B4: 8.49512  Sterimol/L: 14.8546 
 
 Surface and Volume Properties
  Accessible surface: 593.751  Positive charged surface: 421.127  Negative charged surface: 172.624  Volume: 328.75
  Hydrophobic surface: 411.93  Hydrophilic surface: 181.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00848627
CHEMDIV-ZINC00268428