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PUBCHEM-ZINC06442812

 MMsINC code: MMs03732816
Type: Neutral
Formula: C15H27NO5
SMILES:   O(C(=O)C(O)(C(C)C)C(O)C)C1C2N(CCC2CO)CC1
InChI:   InChI=1/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3/t10-,11+,12-,13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=99.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.383 g/mol  logS: -1.12449  SlogP: -0.2474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166224  Sterimol/B1: 3.42944  Sterimol/B2: 4.04488  Sterimol/B3: 4.8399
  Sterimol/B4: 5.40787  Sterimol/L: 12.8902 
 
 Surface and Volume Properties
  Accessible surface: 513.472  Positive charged surface: 383.367  Negative charged surface: 130.105  Volume: 295.75
  Hydrophobic surface: 347.369  Hydrophilic surface: 166.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03732817
PUBCHEM-ZINC06442812