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NCID-ZINC04213451

 MMsINC code: MMs02383092
Type: Neutral
Formula: C18H29NO6
SMILES:   O(C(=O)C)C1(CC(C(O)CC2CC(=O)N(C)C(=O)C2)C(O)C(C1)C)C
InChI:   InChI=1/C18H29NO6/c1-10-8-18(3,25-11(2)20)9-13(17(10)24)14(21)5-12-6-15(22)19(4)16(23)7-12/h10,12-14,17,21,24H,5-9H2,1-4H3/t10-,13-,14-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.431 g/mol  logS: -1.60512  SlogP: 0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105268  Sterimol/B1: 2.16788  Sterimol/B2: 3.36583  Sterimol/B3: 5.22302
  Sterimol/B4: 7.85983  Sterimol/L: 16.1503 
 
 Surface and Volume Properties
  Accessible surface: 599.037  Positive charged surface: 420.287  Negative charged surface: 178.75  Volume: 340.875
  Hydrophobic surface: 397.903  Hydrophilic surface: 201.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.