MMsINC Database Search


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MMsINC code: MMs02332946

Type: Ionized
Formula: C₂₀H₂₃O₇-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(CC(=O)[O-])c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H24O7/c1-23-15-7-6-12(8-16(15)24-2)14(11-19(21)22)13-9-17(25-3)20(27-5)18(10-13)26-4/h6-10,14H,11H2,1-5H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.174 kcal/mol

Physical Properties
Molecular Weight: 375.397 g/mol	logS: -3.45248	SlogP: 2.0015	Reactive groups: 0

Topological Properties
Globularity: 0.319085	Sterimol/B1: 2.50039	Sterimol/B2: 3.36277	Sterimol/B3: 8.13059
Sterimol/B4: 8.13963	Sterimol/L: 14.2929

Surface and Volume Properties
Accessible surface: 644.846	Positive charged surface: 509.806	Negative charged surface: 135.04	Volume: 359.5
Hydrophobic surface: 527.397	Hydrophilic surface: 117.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs02332945
NCID-ZINC01704044