MMsINC Database Search


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MMsINC code: MMs01484837

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H18O4/c1-12-4-7-17-16(10-19(21)24-18(17)8-12)11-23-20(22)15-6-5-13(2)14(3)9-15/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8523 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -6.37842	SlogP: 3.77126	Reactive groups: 0

Topological Properties
Globularity: 0.00614682	Sterimol/B1: 2.37582	Sterimol/B2: 2.51201	Sterimol/B3: 3.40669
Sterimol/B4: 6.39785	Sterimol/L: 18.5651

Surface and Volume Properties
Accessible surface: 586.844	Positive charged surface: 320.814	Negative charged surface: 266.03	Volume: 314.5
Hydrophobic surface: 479.707	Hydrophilic surface: 107.137

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.