MMsINC Database Search


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MMsINC code: MMs02554961

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O1C(Nc2ccccc2O)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C16H15NO5/c1-20-12-8-7-9-13(14(12)21-2)16(19)22-15(9)17-10-5-3-4-6-11(10)18/h3-8,15,17-18H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1182 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.09935	SlogP: 2.786	Reactive groups: 0

Topological Properties
Globularity: 0.0937848	Sterimol/B1: 1.99367	Sterimol/B2: 3.58152	Sterimol/B3: 4.42749
Sterimol/B4: 7.39084	Sterimol/L: 15.8001

Surface and Volume Properties
Accessible surface: 535.917	Positive charged surface: 363.226	Negative charged surface: 172.691	Volume: 273.5
Hydrophobic surface: 404.063	Hydrophilic surface: 131.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.