MMsINC Database Search


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MMsINC code: MMs01975804

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(OC(C(O)=O)C)cc1

InChI:

InChI=1/C17H17NO5/c1-11(17(20)21)23-13-9-7-12(8-10-13)16(19)18-14-5-3-4-6-15(14)22-2/h3-11H,1-2H3,(H,18,19)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.356 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.77868	SlogP: 2.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0270949	Sterimol/B1: 2.01956	Sterimol/B2: 4.74095	Sterimol/B3: 4.90291
Sterimol/B4: 5.03323	Sterimol/L: 18.2285

Surface and Volume Properties
Accessible surface: 569.741	Positive charged surface: 351.723	Negative charged surface: 218.018	Volume: 293.125
Hydrophobic surface: 410.887	Hydrophilic surface: 158.854

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

MMs01975805
IFLAB-ZINC00148423