MMsINC Database Search


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MMsINC code: MMs01649749

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C21H18O4/c1-14-8-10-18-17(12-20(23)25-21(18)15(14)2)13-24-19(22)11-9-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9461 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.09687	SlogP: 3.86244	Reactive groups: 0

Topological Properties
Globularity: 0.00392274	Sterimol/B1: 2.37578	Sterimol/B2: 2.51195	Sterimol/B3: 3.10541
Sterimol/B4: 6.72531	Sterimol/L: 19.8304

Surface and Volume Properties
Accessible surface: 616.769	Positive charged surface: 329.736	Negative charged surface: 287.033	Volume: 323.75
Hydrophobic surface: 516.305	Hydrophilic surface: 100.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.