MMsINC Database Search


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MMsINC code: MMs00854027

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C20H16O3/c1-3-14-12(2)15-9-16-17(13-7-5-4-6-8-13)11-22-18(16)10-19(15)23-20(14)21/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1799 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -7.50528	SlogP: 5.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0496005	Sterimol/B1: 2.12385	Sterimol/B2: 3.18826	Sterimol/B3: 4.27073
Sterimol/B4: 6.79118	Sterimol/L: 14.9973

Surface and Volume Properties
Accessible surface: 533.728	Positive charged surface: 290.995	Negative charged surface: 238.388	Volume: 296.5
Hydrophobic surface: 446.407	Hydrophilic surface: 87.321

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.