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CHEMDIV-ZINC05523256

 MMsINC code: MMs00996476
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4072 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: 0.089357  Sterimol/B1: 2.13211  Sterimol/B2: 3.2415  Sterimol/B3: 4.61583
  Sterimol/B4: 8.43701  Sterimol/L: 17.3345 
 
 Surface and Volume Properties
  Accessible surface: 605.414  Positive charged surface: 434.789  Negative charged surface: 170.625  Volume: 329.125
  Hydrophobic surface: 493.824  Hydrophilic surface: 111.59
 
 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


MMs00996477
CHEMDIV-ZINC05523256