MMsINC Database Search


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MMsINC code: MMs02373086

Type: Neutral
Formula: C₂₂H₁₈O₇

SMILES:

O1Cc2c(cc3c(c2-c2cc4OCOc4cc2)c(OC)c(OC)c(OC)c3)C1=O

InChI:

InChI=1/C22H18O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-8H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.005 kcal/mol

Physical Properties
Molecular Weight: 394.379 g/mol	logS: -6.29951	SlogP: 4.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0884532	Sterimol/B1: 2.72184	Sterimol/B2: 4.50815	Sterimol/B3: 5.64706
Sterimol/B4: 7.84281	Sterimol/L: 16.0132

Surface and Volume Properties
Accessible surface: 597.366	Positive charged surface: 444.438	Negative charged surface: 144.232	Volume: 349.875
Hydrophobic surface: 443.413	Hydrophilic surface: 153.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.