MMsINC Database Search


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MMsINC code: MMs00587144

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C20H16O3/c1-11-12(2)20(21)23-19-13(3)18-16(9-15(11)19)17(10-22-18)14-7-5-4-6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3816 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -7.15053	SlogP: 5.12062	Reactive groups: 0

Topological Properties
Globularity: 0.0399893	Sterimol/B1: 2.2157	Sterimol/B2: 2.86543	Sterimol/B3: 3.29809
Sterimol/B4: 8.5533	Sterimol/L: 14.7512

Surface and Volume Properties
Accessible surface: 537.832	Positive charged surface: 298.094	Negative charged surface: 234.743	Volume: 296.625
Hydrophobic surface: 478.43	Hydrophilic surface: 59.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.