MMsINC Database Search


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MMsINC code: MMs01321084

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccccc1O

InChI:

InChI=1/C14H13NO5/c16-12-6-2-1-5-11(12)14(18)20-9-13(17)15-8-10-4-3-7-19-10/h1-7,16H,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2845 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.0967	SlogP: 1.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0208513	Sterimol/B1: 2.5553	Sterimol/B2: 3.07513	Sterimol/B3: 3.45445
Sterimol/B4: 5.87984	Sterimol/L: 17.7471

Surface and Volume Properties
Accessible surface: 525.432	Positive charged surface: 297.092	Negative charged surface: 228.34	Volume: 249.25
Hydrophobic surface: 380.553	Hydrophilic surface: 144.879

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.