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NCID-ZINC04897390

 MMsINC code: MMs02414423
Type: Neutral
Formula: C18H29NO7
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(CCCCC)C1C(OCC)=O
InChI:   InChI=1/C18H29NO7/c1-5-9-10-11-12-13(15(21)24-6-2)14(20)19-18(12,16(22)25-7-3)17(23)26-8-4/h12-13H,5-11H2,1-4H3,(H,19,20)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=84.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.43 g/mol  logS: -4.33899  SlogP: 1.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114587  Sterimol/B1: 2.3758  Sterimol/B2: 4.08378  Sterimol/B3: 4.35176
  Sterimol/B4: 9.91869  Sterimol/L: 15.6881 
 
 Surface and Volume Properties
  Accessible surface: 655.814  Positive charged surface: 459.441  Negative charged surface: 196.373  Volume: 354.625
  Hydrophobic surface: 440.971  Hydrophilic surface: 214.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.