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KEYORGANICS-ZINC02511619

 MMsINC code: MMs02110385
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C16H23NO4/c1-5-11-6-8-12(9-7-11)13(10-14(18)19)17-15(20)21-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.45636  SlogP: 3.38497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774482  Sterimol/B1: 2.14416  Sterimol/B2: 3.15333  Sterimol/B3: 3.88358
  Sterimol/B4: 8.91234  Sterimol/L: 15.7798 
 
 Surface and Volume Properties
  Accessible surface: 564.124  Positive charged surface: 372.484  Negative charged surface: 191.64  Volume: 293.75
  Hydrophobic surface: 368.602  Hydrophilic surface: 195.522
 
 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


MMs02110386
KEYORGANICS-ZINC02511619