MMsINC Database Search


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MMsINC code: MMs00455619

Type: Neutral
Formula: C₉H₉NO

SMILES:

Oc1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5225 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.78456	SlogP: 2.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0219027	Sterimol/B1: 2.16027	Sterimol/B2: 2.46885	Sterimol/B3: 2.51315
Sterimol/B4: 5.51174	Sterimol/L: 10.0943

Surface and Volume Properties
Accessible surface: 334.093	Positive charged surface: 189.878	Negative charged surface: 138.814	Volume: 148.75
Hydrophobic surface: 260.669	Hydrophilic surface: 73.424

Pharmacophoric Properties
Hydrogen bond donors: 2	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.