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NCID-ZINC06040387

 MMsINC code: MMs02518662
Type: Neutral
Formula: C16H22O7
SMILES:   O=C1CC(C(OCC)=O)C(=O)CC1(CCC(=O)C)C(OCC)=O
InChI:   InChI=1/C16H22O7/c1-4-22-14(20)11-8-13(19)16(9-12(11)18,7-6-10(3)17)15(21)23-5-2/h11H,4-9H2,1-3H3/t11-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=31.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.345 g/mol  logS: -1.4466  SlogP: 1.0164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904114  Sterimol/B1: 3.10869  Sterimol/B2: 4.58943  Sterimol/B3: 5.24139
  Sterimol/B4: 7.66835  Sterimol/L: 15.6135 
 
 Surface and Volume Properties
  Accessible surface: 585.336  Positive charged surface: 385.978  Negative charged surface: 199.358  Volume: 302.5
  Hydrophobic surface: 397.505  Hydrophilic surface: 187.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.