MMsINC Database Search


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MMsINC code: MMs00115009

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O1c2cc(NC(=O)c3cc(OC)c(OC)cc3)ccc2OC1

InChI:

InChI=1/C16H15NO5/c1-19-12-5-3-10(7-14(12)20-2)16(18)17-11-4-6-13-15(8-11)22-9-21-13/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)=102.652 kcal/mol

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

Topological Properties
Globularity: 0.0256446	Sterimol/B1: 2.31157	Sterimol/B2: 2.76515	Sterimol/B3: 3.45226
Sterimol/B4: 7.34782	Sterimol/L: 17.1087

Surface and Volume Properties
Accessible surface: 534.686	Positive charged surface: 382.759	Negative charged surface: 151.927	Volume: 275
Hydrophobic surface: 424.045	Hydrophilic surface: 110.641

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.