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PUBCHEM-ZINC05453618

 MMsINC code: MMs03273601
Type: Neutral
Formula: C15H29NO4
SMILES:   O(C)C1(CCCCC1)C(OCC(O)CN(CC)CC)=O
InChI:   InChI=1/C15H29NO4/c1-4-16(5-2)11-13(17)12-20-14(18)15(19-3)9-7-6-8-10-15/h13,17H,4-12H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.4 g/mol  logS: -1.96226  SlogP: 1.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545498  Sterimol/B1: 2.44998  Sterimol/B2: 3.59642  Sterimol/B3: 3.61462
  Sterimol/B4: 6.20886  Sterimol/L: 17.2692 
 
 Surface and Volume Properties
  Accessible surface: 555.674  Positive charged surface: 436.981  Negative charged surface: 118.693  Volume: 300
  Hydrophobic surface: 449.105  Hydrophilic surface: 106.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03273602
PUBCHEM-ZINC05453618