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NCID-ZINC04707096

 MMsINC code: MMs02395275
Type: Neutral
Formula: C14H20ClNO5
SMILES:   ClCCN(CC1OC(O)C(O)C(O)C1O)c1ccccc1
InChI:   InChI=1/C14H20ClNO5/c15-6-7-16(9-4-2-1-3-5-9)8-10-11(17)12(18)13(19)14(20)21-10/h1-5,10-14,17-20H,6-8H2/t10-,11-,12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=111.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.769 g/mol  logS: -1.43962  SlogP: -0.4683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169365  Sterimol/B1: 2.42268  Sterimol/B2: 3.0942  Sterimol/B3: 4.34506
  Sterimol/B4: 8.90369  Sterimol/L: 12.4519 
 
 Surface and Volume Properties
  Accessible surface: 529.895  Positive charged surface: 334.372  Negative charged surface: 195.524  Volume: 283.5
  Hydrophobic surface: 288.937  Hydrophilic surface: 240.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.