MMsINC Database Search


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MMsINC code: MMs00920089

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C18H16N2O3/c1-20(12-13-6-3-2-4-7-13)18(22)16-11-17(23-19-16)14-8-5-9-15(21)10-14/h2-11,21H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4835 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.02542	SlogP: 3.5858	Reactive groups: 0

Topological Properties
Globularity: 0.057907	Sterimol/B1: 2.21546	Sterimol/B2: 3.57675	Sterimol/B3: 4.0472
Sterimol/B4: 6.86653	Sterimol/L: 16.8111

Surface and Volume Properties
Accessible surface: 551.476	Positive charged surface: 331.112	Negative charged surface: 220.364	Volume: 296
Hydrophobic surface: 447.386	Hydrophilic surface: 104.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.