MMsINC Database Search


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MMsINC code: MMs03425247

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O1N=C(\C(=C\c2cc(O)ccc2)\C1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.334 kcal/mol

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

Topological Properties
Globularity: 0.0496755	Sterimol/B1: 2.74292	Sterimol/B2: 2.78185	Sterimol/B3: 3.46372
Sterimol/B4: 6.37846	Sterimol/L: 14.759

Surface and Volume Properties
Accessible surface: 474.477	Positive charged surface: 243.417	Negative charged surface: 231.061	Volume: 246.125
Hydrophobic surface: 351.411	Hydrophilic surface: 123.066

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.