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NANOSIN-ZINC03897435

 MMsINC code: MMs02203361
Type: Neutral
Formula: C12H16ClNO4
SMILES:   Clc1ccc(NC2OC(C)C(O)C(O)C2O)cc1
InChI:   InChI=1/C12H16ClNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9-,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=87.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.716 g/mol  logS: -1.80743  SlogP: 0.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118225  Sterimol/B1: 2.26778  Sterimol/B2: 2.4637  Sterimol/B3: 4.40219
  Sterimol/B4: 6.45809  Sterimol/L: 14.2978 
 
 Surface and Volume Properties
  Accessible surface: 478.277  Positive charged surface: 269.049  Negative charged surface: 209.228  Volume: 239.875
  Hydrophobic surface: 322.003  Hydrophilic surface: 156.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.