MMsINC Database Search


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MMsINC code: MMs00160232

Type: Neutral
Formula: C₂₂H₁₇NO₇

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2cc(O)c(cc2)C(O)=O)\C(=O)C1(C
)C

InChI:

InChI=1/C22H17NO7/c1-22(2)20(26)14(10-23-12-5-6-13(21(27)28)15(24)9-12)18-16(30-22)7-3-11-4-8-17(25)29-19(11)18/h3-10,23-24H,1-2H3,(H,27,28)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.231 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -5.40996	SlogP: 3.2157	Reactive groups: 1

Topological Properties
Globularity: 0.0291295	Sterimol/B1: 2.08213	Sterimol/B2: 3.6856	Sterimol/B3: 4.51085
Sterimol/B4: 9.22839	Sterimol/L: 16.2387

Surface and Volume Properties
Accessible surface: 618.085	Positive charged surface: 346.853	Negative charged surface: 271.231	Volume: 353.375
Hydrophobic surface: 375.542	Hydrophilic surface: 242.543

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00160234
ASINEX-ZINC00780331