MMsINC Database Search


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MMsINC code: MMs00070721

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

O1N=C(\C(=C\c2oc(cc2)C)\C1=O)c1ccccc1

InChI:

InChI=1/C15H11NO3/c1-10-7-8-12(18-10)9-13-14(16-19-15(13)17)11-5-3-2-4-6-11/h2-9H,1H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.637 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -5.12197	SlogP: 2.93252	Reactive groups: 0

Topological Properties
Globularity: 0.0116896	Sterimol/B1: 2.5417	Sterimol/B2: 2.58772	Sterimol/B3: 4.42453
Sterimol/B4: 4.73048	Sterimol/L: 15.0434

Surface and Volume Properties
Accessible surface: 470.936	Positive charged surface: 243.629	Negative charged surface: 227.307	Volume: 238.125
Hydrophobic surface: 399.871	Hydrophilic surface: 71.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.