MMsINC Database Search


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MMsINC code: MMs01584439

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C16H15NO4/c1-11-6-2-4-8-13(11)17-15(19)10-21-16(20)12-7-3-5-9-14(12)18/h2-9,18H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.504 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.56156	SlogP: 2.49612	Reactive groups: 0

Topological Properties
Globularity: 0.0150613	Sterimol/B1: 2.07696	Sterimol/B2: 2.21666	Sterimol/B3: 3.27159
Sterimol/B4: 6.64417	Sterimol/L: 16.8519

Surface and Volume Properties
Accessible surface: 533.171	Positive charged surface: 317.985	Negative charged surface: 215.186	Volume: 269.5
Hydrophobic surface: 422.463	Hydrophilic surface: 110.708

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.