MMsINC Database Search


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MMsINC code: MMs02188020

Type: Neutral
Formula: C₂₃H₂₂O₆

SMILES:

O1c2c(CC1C(C)C)c1OC3=C(c4cc(OC)c(OC)cc4OC3)C(=O)c1cc2

InChI:

InChI=1/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16H,8,10H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.306 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -5.82306	SlogP: 4.04207	Reactive groups: 1

Topological Properties
Globularity: 0.0139749	Sterimol/B1: 2.83862	Sterimol/B2: 3.04881	Sterimol/B3: 4.91635
Sterimol/B4: 4.93407	Sterimol/L: 19.8527

Surface and Volume Properties
Accessible surface: 646.801	Positive charged surface: 480.37	Negative charged surface: 166.432	Volume: 367.125
Hydrophobic surface: 533.477	Hydrophilic surface: 113.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.