MMsINC Database Search


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MMsINC code: MMs02741690

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1cc2c([nH]cc2CC=O)cc1

InChI:

InChI=1/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8572 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.38041	SlogP: 1.61487	Reactive groups: 1

Topological Properties
Globularity: 0.0641972	Sterimol/B1: 2.75969	Sterimol/B2: 2.81825	Sterimol/B3: 4.13186
Sterimol/B4: 4.34817	Sterimol/L: 11.1721

Surface and Volume Properties
Accessible surface: 366.37	Positive charged surface: 219.216	Negative charged surface: 142.432	Volume: 166
Hydrophobic surface: 203.819	Hydrophilic surface: 162.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.