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PHARMEK-ZINC01897331

 MMsINC code: MMs02624038
Type: Tautomer
Formula: C17H23ClO7
SMILES:   ClC1(C(OC)=O)C(O)=C(C(=O)CCCCC(OC)=O)C(=O)CC1(C)C
InChI:   InChI=1/C17H23ClO7/c1-16(2)9-11(20)13(14(22)17(16,18)15(23)25-4)10(19)7-5-6-8-12(21)24-3/h22H,5-9H2,1-4H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.817 g/mol  logS: -2.8278  SlogP: 2.6705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428763  Sterimol/B1: 2.11285  Sterimol/B2: 3.553  Sterimol/B3: 5.88341
  Sterimol/B4: 6.08227  Sterimol/L: 19.7773 
 
 Surface and Volume Properties
  Accessible surface: 616.369  Positive charged surface: 408.12  Negative charged surface: 208.249  Volume: 332.75
  Hydrophobic surface: 396.163  Hydrophilic surface: 220.206
 
 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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Parent related molecule:


MMs02624035
PHARMEK-ZINC01897331