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TYGER-ZINC04202872

 MMsINC code: MMs03950456
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC1CCCCCC1C(O)=O
InChI:   InChI=1/C13H23NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9(10)11(15)16/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=40.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -2.35847  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931014  Sterimol/B1: 2.18684  Sterimol/B2: 4.82972  Sterimol/B3: 4.85917
  Sterimol/B4: 5.14309  Sterimol/L: 13.6458 
 
 Surface and Volume Properties
  Accessible surface: 485.33  Positive charged surface: 345.339  Negative charged surface: 139.991  Volume: 253.875
  Hydrophobic surface: 325.759  Hydrophilic surface: 159.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03950457
TYGER-ZINC04202872