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PUBCHEM-ZINC02583169

 MMsINC code: MMs02904375
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CCCC1)C(O)=O
InChI:   InChI=1/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -3.30522  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104947  Sterimol/B1: 2.30309  Sterimol/B2: 2.69806  Sterimol/B3: 4.6204
  Sterimol/B4: 7.59457  Sterimol/L: 13.9285 
 
 Surface and Volume Properties
  Accessible surface: 513.988  Positive charged surface: 363.853  Negative charged surface: 150.134  Volume: 258.125
  Hydrophobic surface: 340.861  Hydrophilic surface: 173.127
 
 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


MMs02904376
PUBCHEM-ZINC02583169