MMsINC Database Search


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MMsINC code: MMs02246058

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(=O)C)=C1C)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C21H20O7/c1-10(22)19-11(2)28-14-8-16-15(26-9-27-16)7-13(14)20(19)12-5-17(24-3)21(23)18(6-12)25-4/h5-8,20,23H,9H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.677 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -4.20274	SlogP: 3.5254	Reactive groups: 1

Topological Properties
Globularity: 0.508797	Sterimol/B1: 2.14679	Sterimol/B2: 5.14778	Sterimol/B3: 5.73024
Sterimol/B4: 8.93479	Sterimol/L: 13.4359

Surface and Volume Properties
Accessible surface: 614.125	Positive charged surface: 443.777	Negative charged surface: 170.349	Volume: 347.125
Hydrophobic surface: 469.738	Hydrophilic surface: 144.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.