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NCID-ZINC05539511

 MMsINC code: MMs02471237
Type: Neutral
Formula: C21H35NO4
SMILES:   O1C(CC(CC1=O)CC(=O)NC1CCCCC1)C1CC(CC(C)C1O)C
InChI:   InChI=1/C21H35NO4/c1-13-8-14(2)21(25)17(9-13)18-10-15(12-20(24)26-18)11-19(23)22-16-6-4-3-5-7-16/h13-18,21,25H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.514 g/mol  logS: -3.69335  SlogP: 3.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409408  Sterimol/B1: 2.2223  Sterimol/B2: 2.32682  Sterimol/B3: 4.74116
  Sterimol/B4: 7.68226  Sterimol/L: 19.3068 
 
 Surface and Volume Properties
  Accessible surface: 650.567  Positive charged surface: 492.638  Negative charged surface: 157.929  Volume: 374
  Hydrophobic surface: 488.239  Hydrophilic surface: 162.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.