MMsINC Database Search


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MMsINC code: MMs00311202

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

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

InChI:

InChI=1/C11H9NO3/c1-7-10(11(14)15-12-7)6-8-2-4-9(13)5-3-8/h2-6,13H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.383 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.93452	SlogP: 1.7083	Reactive groups: 0

Topological Properties
Globularity: 0.0857557	Sterimol/B1: 2.19725	Sterimol/B2: 2.2494	Sterimol/B3: 3.65123
Sterimol/B4: 5.70136	Sterimol/L: 11.9847

Surface and Volume Properties
Accessible surface: 377.6	Positive charged surface: 196.512	Negative charged surface: 181.088	Volume: 185.5
Hydrophobic surface: 233.011	Hydrophilic surface: 144.589

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.