MMsINC Database Search


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MMsINC code: MMs02044473

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(cc(OC(=O)C(C)C)cc2)C(C)=C(c2ccccc2)C1=O

InChI:

InChI=1/C20H18O4/c1-12(2)19(21)23-15-9-10-17-16(11-15)13(3)18(20(22)24-17)14-7-5-4-6-8-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.067 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.63595	SlogP: 4.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0570237	Sterimol/B1: 2.62687	Sterimol/B2: 3.26354	Sterimol/B3: 4.55895
Sterimol/B4: 6.98347	Sterimol/L: 16.5368

Surface and Volume Properties
Accessible surface: 574.756	Positive charged surface: 333.198	Negative charged surface: 241.558	Volume: 311.5
Hydrophobic surface: 451.39	Hydrophilic surface: 123.366

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.