MMsINC Database Search


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MMsINC code: MMs00430259

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O1C(=NC(=C(C)C)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H13NO3/c1-8(2)11-13(15)17-12(14-11)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.322 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.3638	SlogP: 2.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0108938	Sterimol/B1: 2.37432	Sterimol/B2: 2.51428	Sterimol/B3: 4.07537
Sterimol/B4: 4.16485	Sterimol/L: 15.4945

Surface and Volume Properties
Accessible surface: 461.964	Positive charged surface: 299.978	Negative charged surface: 161.986	Volume: 222.875
Hydrophobic surface: 373.682	Hydrophilic surface: 88.282

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.