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IBS-ZINC03846929

 MMsINC code: MMs01870987
Type: Neutral
Formula: C18H16O4
SMILES:   o1c(ccc1C)C(c1ccccc1C(O)=O)c1oc(cc1)C
InChI:   InChI=1/C18H16O4/c1-11-7-9-15(21-11)17(16-10-8-12(2)22-16)13-5-3-4-6-14(13)18(19)20/h3-10,17H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.322 g/mol  logS: -4.92959  SlogP: 4.36784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449705  Sterimol/B1: 2.55783  Sterimol/B2: 4.46075  Sterimol/B3: 4.9084
  Sterimol/B4: 8.95082  Sterimol/L: 11.7296 
 
 Surface and Volume Properties
  Accessible surface: 549.391  Positive charged surface: 311.436  Negative charged surface: 237.955  Volume: 285.625
  Hydrophobic surface: 471.305  Hydrophilic surface: 78.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01870988
IBS-ZINC03846929