MMsINC Database Search


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MMsINC code: MMs02273051

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

Oc1c2c(cc(c1)C)C(c1c(C2=O)c(O)ccc1)C(=O)C=C(C)C

InChI:

InChI=1/C20H18O4/c1-10(2)7-15(22)17-12-5-4-6-14(21)18(12)20(24)19-13(17)8-11(3)9-16(19)23/h4-9,17,21,23H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.941 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.72808	SlogP: 3.61782	Reactive groups: 1

Topological Properties
Globularity: 0.17049	Sterimol/B1: 2.24911	Sterimol/B2: 2.65696	Sterimol/B3: 4.85649
Sterimol/B4: 9.57651	Sterimol/L: 13.2466

Surface and Volume Properties
Accessible surface: 556.246	Positive charged surface: 340.969	Negative charged surface: 215.277	Volume: 307.625
Hydrophobic surface: 432.641	Hydrophilic surface: 123.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.