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CHEMDIV-ZINC00187154

 MMsINC code: MMs00836836
Type: Neutral
Formula: C18H20O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)C1CC(CC=C1C)C(C)=C
InChI:   InChI=1/C18H20O4/c1-11(2)13-9-8-12(3)16(10-13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-8,13,16H,1,9-10H2,2-3H3,(H,19,20)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.01477  SlogP: 3.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190462  Sterimol/B1: 2.15909  Sterimol/B2: 4.42062  Sterimol/B3: 5.34707
  Sterimol/B4: 8.29094  Sterimol/L: 14.3906 
 
 Surface and Volume Properties
  Accessible surface: 552.445  Positive charged surface: 340.323  Negative charged surface: 212.121  Volume: 299.625
  Hydrophobic surface: 406.964  Hydrophilic surface: 145.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00836837
CHEMDIV-ZINC00187154