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PHARMEK-ZINC01897331

 MMsINC code: MMs02624035
Type: Neutral
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/h13H,5-9H2,1-4H3/t13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=69.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.817 g/mol  logS: -2.72614  SlogP: 2.0437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404399  Sterimol/B1: 2.01417  Sterimol/B2: 3.67938  Sterimol/B3: 6.06312
  Sterimol/B4: 6.74105  Sterimol/L: 19.2248 
 
 Surface and Volume Properties
  Accessible surface: 619.682  Positive charged surface: 419.029  Negative charged surface: 200.653  Volume: 333.625
  Hydrophobic surface: 417.845  Hydrophilic surface: 201.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02624037
PHARMEK-ZINC01897331


MMs02624038
PHARMEK-ZINC01897331


MMs02624039
PHARMEK-ZINC01897331


MMs02624040
PHARMEK-ZINC01897331


MMs02624036
PHARMEK-ZINC01897331