MMsINC Database Search


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MMsINC code: MMs03025425

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

o1cnc(-c2ccccc2)c1CC

InChI:

InChI=1/C11H11NO/c1-2-10-11(12-8-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4506 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -3.10975	SlogP: 2.90397	Reactive groups: 0

Topological Properties
Globularity: 0.173829	Sterimol/B1: 2.02634	Sterimol/B2: 2.57365	Sterimol/B3: 4.2957
Sterimol/B4: 6.40493	Sterimol/L: 10.4813

Surface and Volume Properties
Accessible surface: 374.531	Positive charged surface: 247.896	Negative charged surface: 126.635	Volume: 179
Hydrophobic surface: 286.724	Hydrophilic surface: 87.807

Pharmacophoric Properties
Hydrogen bond donors: 0	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.