MMsINC Database Search


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MMsINC code: MMs00868038

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(C(OCCC)=O)C)cc2

InChI:

InChI=1/C23H24O6/c1-5-10-26-23(25)16(4)28-17-8-9-18-20(12-17)27-13-21(22(18)24)29-19-11-14(2)6-7-15(19)3/h6-9,11-13,16H,5,10H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.768 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.24966	SlogP: 4.51944	Reactive groups: 1

Topological Properties
Globularity: 0.0575405	Sterimol/B1: 3.20097	Sterimol/B2: 3.49297	Sterimol/B3: 4.60496
Sterimol/B4: 7.81825	Sterimol/L: 20.1838

Surface and Volume Properties
Accessible surface: 710.784	Positive charged surface: 436.202	Negative charged surface: 274.582	Volume: 380.25
Hydrophobic surface: 586.475	Hydrophilic surface: 124.309

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.