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ACROSORGANICS-ZINC02379296

 MMsINC code: MMs00013365
Type: Neutral
Formula: C16H21NO4
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(O)=O)c(ccc2)C
InChI:   InChI=1/C16H21NO4/c1-10-6-5-7-11-9-17(15(20)21-16(2,3)4)13(14(18)19)8-12(10)11/h5-7,13H,8-9H2,1-4H3,(H,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.1371  SlogP: 3.00779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111647  Sterimol/B1: 2.80042  Sterimol/B2: 4.76755  Sterimol/B3: 4.86277
  Sterimol/B4: 5.89552  Sterimol/L: 13.6909 
 
 Surface and Volume Properties
  Accessible surface: 525.748  Positive charged surface: 345.571  Negative charged surface: 180.177  Volume: 282.75
  Hydrophobic surface: 380.271  Hydrophilic surface: 145.477
 
 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


MMs00013366
ACROSORGANICS-ZINC02379296