MMsINC Database Search


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MMsINC code: MMs00446121

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C11H11NO2/c1-2-12-9-6-4-3-5-8(9)10(13)7-11(12)14/h3-7,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9133 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.11049	SlogP: 1.952	Reactive groups: 0

Topological Properties
Globularity: 0.0713056	Sterimol/B1: 2.07699	Sterimol/B2: 3.42958	Sterimol/B3: 4.72666
Sterimol/B4: 5.35949	Sterimol/L: 10.4115

Surface and Volume Properties
Accessible surface: 372.74	Positive charged surface: 223.65	Negative charged surface: 149.09	Volume: 182.125
Hydrophobic surface: 271.007	Hydrophilic surface: 101.733

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.