MMsINC Database Search


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MMsINC code: MMs00920333

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H16N2O5/c1-23-15-8-7-11(9-17(15)24-2)19-18(22)13-10-16(25-20-13)12-5-3-4-6-14(12)21/h3-10,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.059 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.28813	SlogP: 3.3167	Reactive groups: 0

Topological Properties
Globularity: 0.0098988	Sterimol/B1: 1.969	Sterimol/B2: 2.3724	Sterimol/B3: 3.04763
Sterimol/B4: 7.57547	Sterimol/L: 19.3668

Surface and Volume Properties
Accessible surface: 605.883	Positive charged surface: 398.265	Negative charged surface: 207.618	Volume: 308.625
Hydrophobic surface: 469.335	Hydrophilic surface: 136.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.