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CHEMDIV-ZINC05523260

 MMsINC code: MMs00996478
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)C1CC(C)=C(CC1C(O)=O)C
InChI:   InChI=1/C19H25NO4/c1-12-10-16(17(19(22)23)11-13(12)2)18(21)20-9-8-14-4-6-15(24-3)7-5-14/h4-7,16-17H,8-11H2,1-3H3,(H,20,21)(H,22,23)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -2.23096  SlogP: 2.80107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031548  Sterimol/B1: 2.22227  Sterimol/B2: 3.3299  Sterimol/B3: 3.52436
  Sterimol/B4: 8.56529  Sterimol/L: 19.5779 
 
 Surface and Volume Properties
  Accessible surface: 615.844  Positive charged surface: 435.17  Negative charged surface: 180.674  Volume: 330.875
  Hydrophobic surface: 494.117  Hydrophilic surface: 121.727
 
 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


MMs00996479
CHEMDIV-ZINC05523260