MMsINC Database Search


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MMsINC code: MMs02603178

Type: Neutral
Formula: C₂₆H₂₄O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2cc(ccc2)C)=C1c1ccc(OC)cc1

InChI:

InChI=1/C26H24O4/c1-16-6-5-7-19(12-16)15-29-26-24(27)22-13-17(2)18(3)14-23(22)30-25(26)20-8-10-21(28-4)11-9-20/h5-14H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.411 kcal/mol

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -7.87494	SlogP: 6.04756	Reactive groups: 1

Topological Properties
Globularity: 0.0325454	Sterimol/B1: 1.969	Sterimol/B2: 3.08994	Sterimol/B3: 3.52697
Sterimol/B4: 12.6078	Sterimol/L: 16.9952

Surface and Volume Properties
Accessible surface: 689.584	Positive charged surface: 439.017	Negative charged surface: 250.567	Volume: 397.625
Hydrophobic surface: 638.138	Hydrophilic surface: 51.446

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.