MMsINC Database Search


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MMsINC code: MMs00860443

Type: Neutral
Formula: C₂₄H₂₆O₆

SMILES:

O1C=C(Oc2cc(cc(C)c2C)C)C(=O)c2c1cc(OC(C(OC(C)C)=O)C)cc2

InChI:

InChI=1/C24H26O6/c1-13(2)28-24(26)17(6)29-18-7-8-19-21(11-18)27-12-22(23(19)25)30-20-10-14(3)9-15(4)16(20)5/h7-13,17H,1-6H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.316 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -6.84902	SlogP: 4.82626	Reactive groups: 1

Topological Properties
Globularity: 0.08431	Sterimol/B1: 2.25794	Sterimol/B2: 2.34188	Sterimol/B3: 6.44833
Sterimol/B4: 8.49958	Sterimol/L: 19.4895

Surface and Volume Properties
Accessible surface: 721.706	Positive charged surface: 430.272	Negative charged surface: 291.434	Volume: 397.875
Hydrophobic surface: 586.085	Hydrophilic surface: 135.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.