MMsINC Database Search


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MMsINC code: MMs00080661

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/C(=O)C

InChI:

InChI=1/C11H9NO2/c1-7(13)6-9-8-4-2-3-5-10(8)12-11(9)14/h2-6H,1H3,(H,12,14)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8309 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -2.56349	SlogP: 1.6111	Reactive groups: 1

Topological Properties
Globularity: 0.0177328	Sterimol/B1: 2.50962	Sterimol/B2: 2.55264	Sterimol/B3: 3.971
Sterimol/B4: 5.8747	Sterimol/L: 11.3682

Surface and Volume Properties
Accessible surface: 375.379	Positive charged surface: 214.008	Negative charged surface: 161.371	Volume: 177.375
Hydrophobic surface: 271.84	Hydrophilic surface: 103.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.