MMsINC Database Search


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MMsINC code: MMs02091383

Type: Neutral
Formula: C₁₁H₇NO₃

SMILES:

O1c2c(C=C(C#N)C1=O)cc(OC)cc2

InChI:

InChI=1/C11H7NO3/c1-14-9-2-3-10-7(5-9)4-8(6-12)11(13)15-10/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3608 kcal/mol

Physical Properties
Molecular Weight: 201.181 g/mol	logS: -3.20834	SlogP: 1.52118	Reactive groups: 0

Topological Properties
Globularity: 0.0132207	Sterimol/B1: 2.34922	Sterimol/B2: 2.43175	Sterimol/B3: 3.236
Sterimol/B4: 4.67414	Sterimol/L: 13.7905

Surface and Volume Properties
Accessible surface: 389.504	Positive charged surface: 220.573	Negative charged surface: 168.931	Volume: 180.5
Hydrophobic surface: 239.147	Hydrophilic surface: 150.357

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.