MMsINC Database Search


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MMsINC code: MMs02812424

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O(CC)c1ccccc1-n1cccc1

InChI:

InChI=1/C12H13NO/c1-2-14-12-8-4-3-7-11(12)13-9-5-6-10-13/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9406 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.92356	SlogP: 2.876	Reactive groups: 0

Topological Properties
Globularity: 0.0820716	Sterimol/B1: 2.2308	Sterimol/B2: 2.72559	Sterimol/B3: 3.33407
Sterimol/B4: 8.04239	Sterimol/L: 11.1452

Surface and Volume Properties
Accessible surface: 411.011	Positive charged surface: 245.523	Negative charged surface: 165.487	Volume: 198.75
Hydrophobic surface: 358.726	Hydrophilic surface: 52.285

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.