MMsINC Database Search


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MMsINC code: MMs03912771

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

Oc1cc(nc2c1ccc(c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.19 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.39878	SlogP: 2.55724	Reactive groups: 0

Topological Properties
Globularity: 0.0210996	Sterimol/B1: 2.08939	Sterimol/B2: 2.53482	Sterimol/B3: 2.89781
Sterimol/B4: 5.68964	Sterimol/L: 11.7781

Surface and Volume Properties
Accessible surface: 380.003	Positive charged surface: 231.496	Negative charged surface: 143.197	Volume: 175.75
Hydrophobic surface: 317.112	Hydrophilic surface: 62.891

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.