MMsINC Database Search


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MMsINC code: MMs01429882

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C16H15NO5/c1-10-4-2-3-5-13(10)17-15(20)9-22-16(21)12-7-6-11(18)8-14(12)19/h2-8,18-19H,9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0882 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.19961	SlogP: 2.20172	Reactive groups: 0

Topological Properties
Globularity: 0.0162622	Sterimol/B1: 2.2311	Sterimol/B2: 2.32347	Sterimol/B3: 3.35195
Sterimol/B4: 6.58786	Sterimol/L: 17.3292

Surface and Volume Properties
Accessible surface: 546.798	Positive charged surface: 331.791	Negative charged surface: 215.007	Volume: 274.5
Hydrophobic surface: 384.645	Hydrophilic surface: 162.153

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: no related molecules available.