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IBS-ZINC04026898

 MMsINC code: MMs01875126
Type: Neutral
Formula: C12H23NO5
SMILES:   OC(C(CO)(C)C)C(=O)NCCCCCC(O)=O
InChI:   InChI=1/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=37.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.318 g/mol  logS: -0.44641  SlogP: 0.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656574  Sterimol/B1: 2.43238  Sterimol/B2: 2.93361  Sterimol/B3: 4.80868
  Sterimol/B4: 5.67086  Sterimol/L: 16.9189 
 
 Surface and Volume Properties
  Accessible surface: 509.481  Positive charged surface: 360.526  Negative charged surface: 148.954  Volume: 256.375
  Hydrophobic surface: 264.004  Hydrophilic surface: 245.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01875127
IBS-ZINC04026898