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PUBCHEM-ZINC05783804

 MMsINC code: MMs03384472
Type: Neutral
Formula: C17H31NO5
SMILES:   O1CCN(CC1)CC(CC(OCCCC)=O)C(OCCCC)=O
InChI:   InChI=1/C17H31NO5/c1-3-5-9-22-16(19)13-15(17(20)23-10-6-4-2)14-18-7-11-21-12-8-18/h15H,3-14H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.437 g/mol  logS: -2.32305  SlogP: 2.0115  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041449  Sterimol/B1: 3.74048  Sterimol/B2: 3.77781  Sterimol/B3: 3.92953
  Sterimol/B4: 6.35766  Sterimol/L: 20.6321 
 
 Surface and Volume Properties
  Accessible surface: 647.776  Positive charged surface: 526.192  Negative charged surface: 121.584  Volume: 341
  Hydrophobic surface: 531.594  Hydrophilic surface: 116.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03384473
PUBCHEM-ZINC05783804