MMsINC Database Search


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MMsINC code: MMs01953917

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

Oc1ccc(N2C(=O)C(=CC2=O)C)cc1

InChI:

InChI=1/C11H9NO3/c1-7-6-10(14)12(11(7)15)8-2-4-9(13)5-3-8/h2-6,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4884 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.17795	SlogP: 1.2117	Reactive groups: 1

Topological Properties
Globularity: 0.0100061	Sterimol/B1: 2.36994	Sterimol/B2: 2.37967	Sterimol/B3: 3.06709
Sterimol/B4: 5.11107	Sterimol/L: 13.1385

Surface and Volume Properties
Accessible surface: 388.818	Positive charged surface: 208.136	Negative charged surface: 180.682	Volume: 185.25
Hydrophobic surface: 264.401	Hydrophilic surface: 124.417

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.