MMsINC Database Search


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MMsINC code: MMs02672464

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C(=O)c1c2cc(c(c1)CCc1ccc(CC2)cc1)C(OC)=O)C

InChI:

InChI=1/C20H20O4/c1-23-19(21)17-11-16-10-8-14-5-3-13(4-6-14)7-9-15(17)12-18(16)20(22)24-2/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=298.604 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.48544	SlogP: 3.14348	Reactive groups: 0

Topological Properties
Globularity: 0.186988	Sterimol/B1: 2.43094	Sterimol/B2: 3.99961	Sterimol/B3: 4.81659
Sterimol/B4: 5.79682	Sterimol/L: 13.964

Surface and Volume Properties
Accessible surface: 510.971	Positive charged surface: 369.212	Negative charged surface: 141.759	Volume: 298.5
Hydrophobic surface: 468.892	Hydrophilic surface: 42.079

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.