MMsINC Database Search


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MMsINC code: MMs02417722

Type: Neutral
Formula: C₂₄H₂₆O₄

SMILES:

O(CCCCOC(=O)\C=C\c1ccc(cc1)C)C(=O)\C=C/c1ccc(cc1)C

InChI:

InChI=1/C24H26O4/c1-19-5-9-21(10-6-19)13-15-23(25)27-17-3-4-18-28-24(26)16-14-22-11-7-20(2)8-12-22/h5-16H,3-4,17-18H2,1-2H3/b15-13-,16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2187 kcal/mol

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -6.3057	SlogP: 4.89664	Reactive groups: 0

Topological Properties
Globularity: 0.0100812	Sterimol/B1: 1.969	Sterimol/B2: 2.9125	Sterimol/B3: 3.34099
Sterimol/B4: 8.80273	Sterimol/L: 23.6546

Surface and Volume Properties
Accessible surface: 739.076	Positive charged surface: 459.635	Negative charged surface: 279.44	Volume: 391.125
Hydrophobic surface: 672.875	Hydrophilic surface: 66.201

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.