MMsINC Database Search


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MMsINC code: MMs00141138

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

o1ccc(C(O)=O)c1CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13NO5/c1-19-10-4-2-9(3-5-10)13(16)15-8-12-11(14(17)18)6-7-20-12/h2-7H,8H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8264 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.07026	SlogP: 2.1828	Reactive groups: 0

Topological Properties
Globularity: 0.098645	Sterimol/B1: 1.969	Sterimol/B2: 4.13755	Sterimol/B3: 4.68562
Sterimol/B4: 6.45426	Sterimol/L: 14.8675

Surface and Volume Properties
Accessible surface: 508.589	Positive charged surface: 298.737	Negative charged surface: 209.852	Volume: 249.875
Hydrophobic surface: 352.81	Hydrophilic surface: 155.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00141139
ASINEX-ZINC00615148