MMsINC Database Search


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MMsINC code: MMs02742293

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

OC(C=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7575 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.47835	SlogP: 1.4957	Reactive groups: 1

Topological Properties
Globularity: 0.0637357	Sterimol/B1: 2.44249	Sterimol/B2: 2.6702	Sterimol/B3: 3.15235
Sterimol/B4: 5.76239	Sterimol/L: 11.2231

Surface and Volume Properties
Accessible surface: 360.688	Positive charged surface: 195.218	Negative charged surface: 160.751	Volume: 166.25
Hydrophobic surface: 213.004	Hydrophilic surface: 147.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.