MMsINC Database Search


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MMsINC code: MMs00190785

Type: Neutral
Formula: C₂₀H₁₇NO₇

SMILES:

O(C)c1ccc(N2C(O)(C(OC)=O)C(C(=O)c3ccccc3)=C(O)C2=O)cc1

InChI:

InChI=1/C20H17NO7/c1-27-14-10-8-13(9-11-14)21-18(24)17(23)15(20(21,26)19(25)28-2)16(22)12-6-4-3-5-7-12/h3-11,23,26H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.895 kcal/mol

Physical Properties
Molecular Weight: 383.356 g/mol	logS: -4.23053	SlogP: 1.5984	Reactive groups: 1

Topological Properties
Globularity: 0.132524	Sterimol/B1: 2.33795	Sterimol/B2: 3.94577	Sterimol/B3: 6.39897
Sterimol/B4: 6.58915	Sterimol/L: 17.5518

Surface and Volume Properties
Accessible surface: 610.142	Positive charged surface: 380.18	Negative charged surface: 229.963	Volume: 340.25
Hydrophobic surface: 456.251	Hydrophilic surface: 153.891

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00190786 ASINEX-ZINC00847119	MMs00190788 ASINEX-ZINC00847119	MMs00190787 ASINEX-ZINC00847119
MMs00190789 ASINEX-ZINC00847119