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ALFAAESAR-ZINC02168269

 MMsINC code: MMs00022699
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)C1CCCCC1
InChI:   InChI=1/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -2.99177  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706856  Sterimol/B1: 3.32818  Sterimol/B2: 3.47959  Sterimol/B3: 4.21866
  Sterimol/B4: 5.61746  Sterimol/L: 14.3609 
 
 Surface and Volume Properties
  Accessible surface: 502.994  Positive charged surface: 362.724  Negative charged surface: 140.27  Volume: 256.5
  Hydrophobic surface: 338.156  Hydrophilic surface: 164.838
 
 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


MMs00022700
ALFAAESAR-ZINC02168269