MMsINC Database Search


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MMsINC code: MMs01979040

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)COc1ccc(cc1)CC)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H18O4/c1-3-14-4-8-16(9-5-14)21-12-18(20)22-17-10-6-15(7-11-17)13(2)19/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0951 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.87717	SlogP: 3.43597	Reactive groups: 0

Topological Properties
Globularity: 0.0332999	Sterimol/B1: 2.45749	Sterimol/B2: 3.06635	Sterimol/B3: 3.84957
Sterimol/B4: 4.92653	Sterimol/L: 20.4623

Surface and Volume Properties
Accessible surface: 581.797	Positive charged surface: 343.913	Negative charged surface: 237.884	Volume: 293.875
Hydrophobic surface: 473.196	Hydrophilic surface: 108.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.