MMsINC Database Search


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MMsINC code: MMs01731701

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1N=C(\C(=C/c2ccccc2OC)\C1=O)c1ccccc1

InChI:

InChI=1/C17H13NO3/c1-20-15-10-6-5-9-13(15)11-14-16(18-21-17(14)19)12-7-3-2-4-8-12/h2-11H,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.097 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.10739	SlogP: 3.0397	Reactive groups: 0

Topological Properties
Globularity: 0.199454	Sterimol/B1: 2.92609	Sterimol/B2: 4.41723	Sterimol/B3: 5.7859
Sterimol/B4: 6.03519	Sterimol/L: 11.2754

Surface and Volume Properties
Accessible surface: 465.895	Positive charged surface: 282.481	Negative charged surface: 183.414	Volume: 261.75
Hydrophobic surface: 375.363	Hydrophilic surface: 90.532

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.