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ASINEX-ZINC00236598

 MMsINC code: MMs00095925
Type: Neutral
Formula: C16H19NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H19NO5/c18-8-12-13(19)14(20)15(21)16(22-12)17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-21H,8H2/t12-,13-,14-,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=119.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.42127  SlogP: 0.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244334  Sterimol/B1: 3.09146  Sterimol/B2: 4.28653  Sterimol/B3: 5.69197
  Sterimol/B4: 6.81383  Sterimol/L: 12.9731 
 
 Surface and Volume Properties
  Accessible surface: 518.456  Positive charged surface: 331.2  Negative charged surface: 176.185  Volume: 281.5
  Hydrophobic surface: 350.065  Hydrophilic surface: 168.391
 
 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.