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PUBCHEM-ZINC04830507

 MMsINC code: MMs03176707
Type: Neutral
Formula: C14H17ClN2O4
SMILES:   Clc1nc2cc(C)c(cc2n1C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C14H17ClN2O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-20H,5H2,1-2H3/t10-,11+,12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.753 g/mol  logS: -3.54705  SlogP: 1.01354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876441  Sterimol/B1: 2.78175  Sterimol/B2: 4.04633  Sterimol/B3: 5.59982
  Sterimol/B4: 6.04412  Sterimol/L: 12.5164 
 
 Surface and Volume Properties
  Accessible surface: 482.27  Positive charged surface: 293.886  Negative charged surface: 188.384  Volume: 270.75
  Hydrophobic surface: 328.888  Hydrophilic surface: 153.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.