MMsINC Database Search


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MMsINC code: MMs01794848

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O1N=C(\C(=C/c2ccc(O)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.758 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -4.69506	SlogP: 2.7367	Reactive groups: 0

Topological Properties
Globularity: 0.176556	Sterimol/B1: 2.91867	Sterimol/B2: 2.92868	Sterimol/B3: 4.0425
Sterimol/B4: 7.08487	Sterimol/L: 12.1278

Surface and Volume Properties
Accessible surface: 431.344	Positive charged surface: 234.45	Negative charged surface: 196.894	Volume: 242.625
Hydrophobic surface: 295.93	Hydrophilic surface: 135.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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.