MMsINC Database Search


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MMsINC code: MMs00102396

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C16H15NO5/c1-19-11-4-6-13(20-2)12(8-11)17-16(18)10-3-5-14-15(7-10)22-9-21-14/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.079 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.41073	SlogP: 2.6848	Reactive groups: 0

Topological Properties
Globularity: 0.0155191	Sterimol/B1: 2.37902	Sterimol/B2: 2.55482	Sterimol/B3: 2.87725
Sterimol/B4: 8.92657	Sterimol/L: 16.1615

Surface and Volume Properties
Accessible surface: 539.326	Positive charged surface: 384.934	Negative charged surface: 154.392	Volume: 274.25
Hydrophobic surface: 435.547	Hydrophilic surface: 103.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.