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NCID-ZINC05893138

 MMsINC code: MMs02511058
Type: Neutral
Formula: C17H16ClNO3
SMILES:   Clc1cc(ccc1)C1=NOC2C1COC1C(OC2)C=CC=C1
InChI:   InChI=1/C17H16ClNO3/c18-12-5-3-4-11(8-12)17-13-9-20-14-6-1-2-7-15(14)21-10-16(13)22-19-17/h1-8,13-16H,9-10H2/t13-,14+,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=184.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.772 g/mol  logS: -4.15155  SlogP: 2.9691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077056  Sterimol/B1: 2.86335  Sterimol/B2: 2.92838  Sterimol/B3: 4.40664
  Sterimol/B4: 6.02466  Sterimol/L: 15.5849 
 
 Surface and Volume Properties
  Accessible surface: 511.284  Positive charged surface: 273.629  Negative charged surface: 237.655  Volume: 283.625
  Hydrophobic surface: 434.812  Hydrophilic surface: 76.472
 
 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.