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MMsINC code: MMs02826539

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O(C)c1c2c(cccc2)c(cc1)CN

InChI:

InChI=1/C12H13NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3546 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.97806	SlogP: 2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0448168	Sterimol/B1: 2.66936	Sterimol/B2: 2.8239	Sterimol/B3: 3.91553
Sterimol/B4: 6.14815	Sterimol/L: 11.6279

Surface and Volume Properties
Accessible surface: 395.338	Positive charged surface: 268.728	Negative charged surface: 116.353	Volume: 193.375
Hydrophobic surface: 323.001	Hydrophilic surface: 72.337

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

MMs02826540
PUBCHEM-ZINC01852658