MMsINC Database Search


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MMsINC code: MMs01973497

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2c(n(c1)C(=O)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0159 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.60151	SlogP: 2.007	Reactive groups: 0

Topological Properties
Globularity: 0.0168614	Sterimol/B1: 2.34479	Sterimol/B2: 2.40311	Sterimol/B3: 3.5269
Sterimol/B4: 5.48996	Sterimol/L: 11.2839

Surface and Volume Properties
Accessible surface: 356.715	Positive charged surface: 192.684	Negative charged surface: 159.018	Volume: 168.5
Hydrophobic surface: 254.784	Hydrophilic surface: 101.931

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.