MMsINC Database Search


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MMsINC code: MMs02273046

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O=C1CCC(=O)Nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2371 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.80456	SlogP: 1.6016	Reactive groups: 0

Topological Properties
Globularity: 0.145688	Sterimol/B1: 2.93751	Sterimol/B2: 3.15262	Sterimol/B3: 3.77254
Sterimol/B4: 4.73337	Sterimol/L: 9.74111

Surface and Volume Properties
Accessible surface: 347.302	Positive charged surface: 187.667	Negative charged surface: 159.635	Volume: 164.375
Hydrophobic surface: 242.254	Hydrophilic surface: 105.048

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.