MMsINC Database Search


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MMsINC code: MMs02157854

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

OCc1ccc(cc1)-c1ncccc1

InChI:

InChI=1/C12H11NO/c14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2518 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.29294	SlogP: 2.5073	Reactive groups: 0

Topological Properties
Globularity: 0.0148134	Sterimol/B1: 2.32319	Sterimol/B2: 2.53371	Sterimol/B3: 2.82777
Sterimol/B4: 4.83761	Sterimol/L: 13.8358

Surface and Volume Properties
Accessible surface: 403.293	Positive charged surface: 247.958	Negative charged surface: 149.799	Volume: 189
Hydrophobic surface: 325.209	Hydrophilic surface: 78.084

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.