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NCID-ZINC05893113

 MMsINC code: MMs02511051
Type: Neutral
Formula: C17H16FNO3
SMILES:   Fc1ccc(cc1)C1=NOC2C1COC1C(OC2)C=CC=C1
InChI:   InChI=1/C17H16FNO3/c18-12-7-5-11(6-8-12)17-13-9-20-14-3-1-2-4-15(14)21-10-16(13)22-19-17/h1-8,13-16H,9-10H2/t13-,14-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=133.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.317 g/mol  logS: -3.71224  SlogP: 2.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892677  Sterimol/B1: 2.94597  Sterimol/B2: 3.79549  Sterimol/B3: 3.8161
  Sterimol/B4: 5.13609  Sterimol/L: 14.4801 
 
 Surface and Volume Properties
  Accessible surface: 496.747  Positive charged surface: 290.415  Negative charged surface: 206.332  Volume: 273.625
  Hydrophobic surface: 416.906  Hydrophilic surface: 79.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.