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ACROSORGANICS-ZINC00057554

 MMsINC code: MMs00003483
Type: Neutral
Formula: C15H19NO4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(O)=O)cccc2
InChI:   InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.66318  SlogP: 2.69937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10675  Sterimol/B1: 2.97961  Sterimol/B2: 4.34264  Sterimol/B3: 4.74489
  Sterimol/B4: 5.42035  Sterimol/L: 13.7893 
 
 Surface and Volume Properties
  Accessible surface: 501.455  Positive charged surface: 327.601  Negative charged surface: 173.854  Volume: 266.875
  Hydrophobic surface: 360.477  Hydrophilic surface: 140.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00003484
ACROSORGANICS-ZINC00057554