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NANOSIN-ZINC04254175

 MMsINC code: MMs02204369
Type: Neutral
Formula: C14H21NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H21NO5/c1-7-3-4-9(5-8(7)2)15-14-13(19)12(18)11(17)10(6-16)20-14/h3-5,10-19H,6H2,1-2H3/t10-,11-,12+,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=104.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.324 g/mol  logS: -1.49123  SlogP: -0.48476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963008  Sterimol/B1: 2.53012  Sterimol/B2: 4.18262  Sterimol/B3: 4.47087
  Sterimol/B4: 5.37136  Sterimol/L: 14.5499 
 
 Surface and Volume Properties
  Accessible surface: 522.34  Positive charged surface: 358.23  Negative charged surface: 164.11  Volume: 265.75
  Hydrophobic surface: 339.026  Hydrophilic surface: 183.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.