MMsINC Database Search


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MMsINC code: MMs00354140

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1C(=N\C(=C\c2ccc(OC)cc2)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H15NO3/c1-12-3-7-14(8-4-12)17-19-16(18(20)22-17)11-13-5-9-15(21-2)10-6-13/h3-11H,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1659 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.58131	SlogP: 3.34812	Reactive groups: 0

Topological Properties
Globularity: 0.00521119	Sterimol/B1: 2.46888	Sterimol/B2: 2.50994	Sterimol/B3: 2.55295
Sterimol/B4: 8.51379	Sterimol/L: 16.5265

Surface and Volume Properties
Accessible surface: 538.926	Positive charged surface: 317.406	Negative charged surface: 221.52	Volume: 285.125
Hydrophobic surface: 448.562	Hydrophilic surface: 90.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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.