MMsINC Database Search


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MMsINC code: MMs00868046

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OCC(OCCCCC)=O)cc2

InChI:

InChI=1/C24H26O6/c1-4-5-6-11-27-23(25)15-28-18-9-10-19-21(13-18)29-14-22(24(19)26)30-20-12-16(2)7-8-17(20)3/h7-10,12-14H,4-6,11,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.931 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.95289	SlogP: 4.91114	Reactive groups: 1

Topological Properties
Globularity: 0.0248988	Sterimol/B1: 3.65769	Sterimol/B2: 4.2568	Sterimol/B3: 4.29113
Sterimol/B4: 5.03643	Sterimol/L: 25.5751

Surface and Volume Properties
Accessible surface: 747.34	Positive charged surface: 479.123	Negative charged surface: 268.217	Volume: 400.75
Hydrophobic surface: 634.545	Hydrophilic surface: 112.795

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.