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ASINEX-ZINC02100930

 MMsINC code: MMs00263812
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OC(C(O)=O)C)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C15H16O5/c1-7-8(2)15(18)20-13-9(3)12(6-5-11(7)13)19-10(4)14(16)17/h5-6,10H,1-4H3,(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -3.65225  SlogP: 2.55932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041517  Sterimol/B1: 2.044  Sterimol/B2: 2.62516  Sterimol/B3: 3.57018
  Sterimol/B4: 7.00817  Sterimol/L: 15.1571 
 
 Surface and Volume Properties
  Accessible surface: 498.277  Positive charged surface: 297.714  Negative charged surface: 200.563  Volume: 254.75
  Hydrophobic surface: 330.452  Hydrophilic surface: 167.825
 
 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


MMs00263813
ASINEX-ZINC02100930