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PUBCHEM-ZINC06882640

 MMsINC code: MMs03886559
Type: Neutral
Formula: C12H22N2O4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1CNCC(O)=O
InChI:   InChI=1/C12H22N2O4/c1-12(2,3)18-11(17)14-6-4-5-9(14)7-13-8-10(15)16/h9,13H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.03073  SlogP: 1.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819845  Sterimol/B1: 2.29625  Sterimol/B2: 2.57801  Sterimol/B3: 4.09532
  Sterimol/B4: 7.70617  Sterimol/L: 15.1718 
 
 Surface and Volume Properties
  Accessible surface: 518.132  Positive charged surface: 383.715  Negative charged surface: 134.417  Volume: 255.5
  Hydrophobic surface: 335.004  Hydrophilic surface: 183.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03886560
PUBCHEM-ZINC06882640