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ENAMINE-ZINC06937551

 MMsINC code: MMs01713899
Type: Tautomer
Formula: C16H24ClNO3
SMILES:   Clc1ccc(cc1)C(OCC(O)CN1CC(O)CCC1)C
InChI:   InChI=1/C16H24ClNO3/c1-12(13-4-6-14(17)7-5-13)21-11-16(20)10-18-8-2-3-15(19)9-18/h4-7,12,15-16,19-20H,2-3,8-11H2,1H3/t12-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.825 g/mol  logS: -2.60777  SlogP: 2.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769556  Sterimol/B1: 2.04767  Sterimol/B2: 2.11273  Sterimol/B3: 5.50667
  Sterimol/B4: 5.86068  Sterimol/L: 17.6849 
 
 Surface and Volume Properties
  Accessible surface: 588.571  Positive charged surface: 387.307  Negative charged surface: 201.264  Volume: 304.875
  Hydrophobic surface: 475.207  Hydrophilic surface: 113.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01713898
ENAMINE-ZINC06937551