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NANOSIN-ZINC01504570

 MMsINC code: MMs02194603
Type: Neutral
Formula: C19H19NO6
SMILES:   o1c(ccc1C(OCC)=O)-c1cnoc1-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C19H19NO6/c1-4-11-8-12(14(21)9-17(11)23-3)18-13(10-20-26-18)15-6-7-16(25-15)19(22)24-5-2/h6-10,21H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=92.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -5.64622  SlogP: 4.05487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341386  Sterimol/B1: 2.49659  Sterimol/B2: 5.28243  Sterimol/B3: 7.11967
  Sterimol/B4: 7.80153  Sterimol/L: 12.9251 
 
 Surface and Volume Properties
  Accessible surface: 627.826  Positive charged surface: 432.633  Negative charged surface: 195.194  Volume: 333.375
  Hydrophobic surface: 460.516  Hydrophilic surface: 167.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.