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CHEMDIV-ZINC02147842

 MMsINC code: MMs00871148
Type: Neutral
Formula: C17H20O5
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2C)C(=CC1=O)CCCC
InChI:   InChI=1/C17H20O5/c1-4-5-6-12-9-15(18)22-16-10(2)14(8-7-13(12)16)21-11(3)17(19)20/h7-9,11H,4-6H2,1-3H3,(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -5.18096  SlogP: 3.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586982  Sterimol/B1: 2.24997  Sterimol/B2: 2.3984  Sterimol/B3: 4.12652
  Sterimol/B4: 8.83831  Sterimol/L: 15.3767 
 
 Surface and Volume Properties
  Accessible surface: 559.886  Positive charged surface: 356.793  Negative charged surface: 203.092  Volume: 292.875
  Hydrophobic surface: 362.725  Hydrophilic surface: 197.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00871149
CHEMDIV-ZINC02147842