MMsINC Database Search


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MMsINC code: MMs00068437

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H17NO5/c1-22-14-7-6-11(8-15(14)23-2)9-16(19)18-13-5-3-4-12(10-13)17(20)21/h3-8,10H,9H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4871 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.4865	SlogP: 2.58317	Reactive groups: 0

Topological Properties
Globularity: 0.104634	Sterimol/B1: 2.63204	Sterimol/B2: 4.1962	Sterimol/B3: 4.30198
Sterimol/B4: 7.1463	Sterimol/L: 15.5689

Surface and Volume Properties
Accessible surface: 575.393	Positive charged surface: 401.677	Negative charged surface: 173.716	Volume: 293.625
Hydrophobic surface: 422.943	Hydrophilic surface: 152.45

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00068438
ASINEX-ZINC00067922