MMsINC Database Search


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MMsINC code: MMs01744367

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O1c2c(C=CC1=O)c(ccc2N)C

InChI:

InChI=1/C10H9NO2/c1-6-2-4-8(11)10-7(6)3-5-9(12)13-10/h2-5H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.234 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.9658	SlogP: 1.50942	Reactive groups: 0

Topological Properties
Globularity: 0.0173172	Sterimol/B1: 2.10203	Sterimol/B2: 2.51211	Sterimol/B3: 3.43672
Sterimol/B4: 6.7321	Sterimol/L: 9.58364

Surface and Volume Properties
Accessible surface: 356.569	Positive charged surface: 210.961	Negative charged surface: 145.609	Volume: 166.125
Hydrophobic surface: 234.659	Hydrophilic surface: 121.91

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