MMsINC Database Search


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MMsINC code: MMs02192153

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1C(=N\C(=C/c2ccccc2OC)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H15NO3/c1-12-7-9-13(10-8-12)17-19-15(18(20)22-17)11-14-5-3-4-6-16(14)21-2/h3-11H,1-2H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8653 kcal/mol

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

Topological Properties
Globularity: 0.0226672	Sterimol/B1: 2.87037	Sterimol/B2: 3.06096	Sterimol/B3: 4.56127
Sterimol/B4: 5.18275	Sterimol/L: 17.0294

Surface and Volume Properties
Accessible surface: 548.109	Positive charged surface: 341.977	Negative charged surface: 206.132	Volume: 283.125
Hydrophobic surface: 477.12	Hydrophilic surface: 70.989

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.