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PUBCHEM-ZINC03690812

 MMsINC code: MMs03043858
Type: Neutral
Formula: C17H18ClNO4
SMILES:   Clc1cc(C2NCCc3c2cc(O)c(O)c3)c(OC)cc1OC
InChI:   InChI=1/C17H18ClNO4/c1-22-15-8-16(23-2)12(18)6-11(15)17-10-7-14(21)13(20)5-9(10)3-4-19-17/h5-8,17,19-21H,3-4H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.787 g/mol  logS: -3.1883  SlogP: 3.09897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153228  Sterimol/B1: 2.24046  Sterimol/B2: 3.60664  Sterimol/B3: 6.49739
  Sterimol/B4: 6.93437  Sterimol/L: 13.9173 
 
 Surface and Volume Properties
  Accessible surface: 551.98  Positive charged surface: 385.764  Negative charged surface: 166.216  Volume: 300.5
  Hydrophobic surface: 434.522  Hydrophilic surface: 117.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03043859
PUBCHEM-ZINC03690812