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NCID-ZINC04721367

 MMsINC code: MMs02397059
Type: Neutral
Formula: C15H22ClNO5
SMILES:   ClCCN(CC1OC(O)C(O)C(O)C1O)Cc1ccccc1
InChI:   InChI=1/C15H22ClNO5/c16-6-7-17(8-10-4-2-1-3-5-10)9-11-12(18)13(19)14(20)15(21)22-11/h1-5,11-15,18-21H,6-9H2/t11-,12+,13+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.796 g/mol  logS: -1.38366  SlogP: -0.2063  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143948  Sterimol/B1: 3.17447  Sterimol/B2: 3.66304  Sterimol/B3: 4.30267
  Sterimol/B4: 7.45521  Sterimol/L: 14.6582 
 
 Surface and Volume Properties
  Accessible surface: 553.261  Positive charged surface: 354.031  Negative charged surface: 199.229  Volume: 299.625
  Hydrophobic surface: 316.195  Hydrophilic surface: 237.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02397060
NCID-ZINC04721367