MMsINC Database Search


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MMsINC code: MMs02747940

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

o1c2c(c(C(=O)c3ccc(OC)cc3)c1C)c(COC(=O)C)c(OC(=O)C)cc2

InChI:

InChI=1/C22H20O7/c1-12-20(22(25)15-5-7-16(26-4)8-6-15)21-17(11-27-13(2)23)18(29-14(3)24)9-10-19(21)28-12/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.846 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -6.0094	SlogP: 4.23562	Reactive groups: 0

Topological Properties
Globularity: 0.24258	Sterimol/B1: 2.33485	Sterimol/B2: 2.9595	Sterimol/B3: 6.94954
Sterimol/B4: 8.78754	Sterimol/L: 15.8984

Surface and Volume Properties
Accessible surface: 638.901	Positive charged surface: 383.391	Negative charged surface: 252.15	Volume: 365.125
Hydrophobic surface: 536.089	Hydrophilic surface: 102.812

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.