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MMsINC code: MMs00263574

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C/C=C/c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-17(15-11-5-2-6-12-15)19-16(18(21)22)13-7-10-14-8-3-1-4-9-14/h1-13H,(H,19,20)(H,21,22)/b10-7+,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3701 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.68539	SlogP: 3.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0441208	Sterimol/B1: 3.09426	Sterimol/B2: 3.122	Sterimol/B3: 3.33727
Sterimol/B4: 9.28275	Sterimol/L: 14.9854

Surface and Volume Properties
Accessible surface: 553.552	Positive charged surface: 279.04	Negative charged surface: 274.511	Volume: 287.375
Hydrophobic surface: 430.496	Hydrophilic surface: 123.056

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00263575
ASINEX-ZINC02083231