MMsINC Database Search


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MMsINC code: MMs02817677

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

OCc1cc2c(nc1C)cccc2

InChI:

InChI=1/C11H11NO/c1-8-10(7-13)6-9-4-2-3-5-11(9)12-8/h2-6,13H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4103 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.05783	SlogP: 2.30192	Reactive groups: 0

Topological Properties
Globularity: 0.0191502	Sterimol/B1: 2.37515	Sterimol/B2: 2.41143	Sterimol/B3: 2.51195
Sterimol/B4: 6.05853	Sterimol/L: 10.8823

Surface and Volume Properties
Accessible surface: 372.842	Positive charged surface: 231.017	Negative charged surface: 136.233	Volume: 175.125
Hydrophobic surface: 301.975	Hydrophilic surface: 70.867

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.