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CHEMDIV-ZINC02365806

 MMsINC code: MMs00874537
Type: Neutral
Formula: C16H27NO5
SMILES:   O1C(=O)C(CC1CN1CCOCC1)(CCCC)C(OCC)=O
InChI:   InChI=1/C16H27NO5/c1-3-5-6-16(14(18)21-4-2)11-13(22-15(16)19)12-17-7-9-20-10-8-17/h13H,3-12H2,1-2H3/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=68.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.394 g/mol  logS: -2.77798  SlogP: 1.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723705  Sterimol/B1: 2.59676  Sterimol/B2: 2.83797  Sterimol/B3: 4.35297
  Sterimol/B4: 7.59836  Sterimol/L: 15.7842 
 
 Surface and Volume Properties
  Accessible surface: 580.934  Positive charged surface: 453.845  Negative charged surface: 127.089  Volume: 307.875
  Hydrophobic surface: 453.406  Hydrophilic surface: 127.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00874538
CHEMDIV-ZINC02365806