MMsINC Database Search


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MMsINC code: MMs01085134

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

O=C(C)c1cc2c([nH]cc2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0445 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -1.99316	SlogP: 2.183	Reactive groups: 1

Topological Properties
Globularity: 0.00911795	Sterimol/B1: 2.09806	Sterimol/B2: 2.51225	Sterimol/B3: 3.93032
Sterimol/B4: 4.71346	Sterimol/L: 12.138

Surface and Volume Properties
Accessible surface: 377.927	Positive charged surface: 198.7	Negative charged surface: 174.214	Volume: 179.125
Hydrophobic surface: 223.008	Hydrophilic surface: 154.919

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.