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PUBCHEM-ZINC05649381

 MMsINC code: MMs03335459
Type: Neutral
Formula: C16H29NO5
SMILES:   O(C(C(CC)CNC(=O)CCC)CCC)C(=O)CCC(O)=O
InChI:   InChI=1/C16H29NO5/c1-4-7-13(22-16(21)10-9-15(19)20)12(6-3)11-17-14(18)8-5-2/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=20.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.41 g/mol  logS: -2.61827  SlogP: 2.5056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.03999  Sterimol/B1: 1.969  Sterimol/B2: 3.08811  Sterimol/B3: 3.21873
  Sterimol/B4: 8.72096  Sterimol/L: 20.1366 
 
 Surface and Volume Properties
  Accessible surface: 627.366  Positive charged surface: 438.564  Negative charged surface: 188.802  Volume: 322.375
  Hydrophobic surface: 404.692  Hydrophilic surface: 222.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03335460
PUBCHEM-ZINC05649381