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NANOSIN-ZINC03897433

 MMsINC code: MMs02203359
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)=96.4157 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: 0.132474  Sterimol/B1: 2.24942  Sterimol/B2: 2.46365  Sterimol/B3: 4.31918
  Sterimol/B4: 6.50078  Sterimol/L: 13.7539 
 
 Surface and Volume Properties
  Accessible surface: 475.934  Positive charged surface: 276.773  Negative charged surface: 199.161  Volume: 241.125
  Hydrophobic surface: 328.697  Hydrophilic surface: 147.237
 
 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.