MMsINC Database Search


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MMsINC code: MMs00802139

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O(C(=O)CCC(=O)c1ccc(cc1)CCc1ccc(cc1)C(=O)CCC(OC)=O)C

InChI:

InChI=1/C24H26O6/c1-29-23(27)15-13-21(25)19-9-5-17(6-10-19)3-4-18-7-11-20(12-8-18)22(26)14-16-24(28)30-2/h5-12H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3392 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -4.83002	SlogP: 3.74354	Reactive groups: 1

Topological Properties
Globularity: 0.00826299	Sterimol/B1: 2.04192	Sterimol/B2: 2.44827	Sterimol/B3: 3.0017
Sterimol/B4: 7.2563	Sterimol/L: 27.1963

Surface and Volume Properties
Accessible surface: 765.126	Positive charged surface: 509.833	Negative charged surface: 255.293	Volume: 402.5
Hydrophobic surface: 614.452	Hydrophilic surface: 150.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.