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NCID-ZINC05004261

 MMsINC code: MMs02426506
Type: Neutral
Formula: C17H28O7
SMILES:   O(C(=O)C(C(C(C(=O)C)C(OCC)=O)CCCCO)C(=O)C)CC
InChI:   InChI=1/C17H28O7/c1-5-23-16(21)14(11(3)19)13(9-7-8-10-18)15(12(4)20)17(22)24-6-2/h13-15,18H,5-10H2,1-4H3/t13-,14-,15+

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Potential Energy
Epot(MMFF94)=86.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.404 g/mol  logS: -2.04423  SlogP: 1.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110048  Sterimol/B1: 3.16354  Sterimol/B2: 4.49014  Sterimol/B3: 5.23803
  Sterimol/B4: 6.14351  Sterimol/L: 15.9811 
 
 Surface and Volume Properties
  Accessible surface: 621.607  Positive charged surface: 429.284  Negative charged surface: 192.323  Volume: 330.625
  Hydrophobic surface: 431.33  Hydrophilic surface: 190.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.