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NCID-ZINC05462088

 MMsINC code: MMs02464118
Type: Neutral
Formula: C19H29NO6
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(O)C1NCCO)C
InChI:   InChI=1/C19H29NO6/c1-11-4-5-18(9-24-12(2)22)13(8-11)26-16-14(20-6-7-21)15(23)17(18,3)19(16)10-25-19/h8,13-16,20-21,23H,4-7,9-10H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=184.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.442 g/mol  logS: -1.71092  SlogP: 0.1437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.445753  Sterimol/B1: 2.08065  Sterimol/B2: 3.51697  Sterimol/B3: 6.31845
  Sterimol/B4: 9.39665  Sterimol/L: 13.504 
 
 Surface and Volume Properties
  Accessible surface: 571.196  Positive charged surface: 408.152  Negative charged surface: 163.044  Volume: 343.125
  Hydrophobic surface: 426.524  Hydrophilic surface: 144.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.