MMsINC Database Search


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MMsINC code: MMs02101466

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

OC(C)c1ccc(-n2cccc2)cc1

InChI:

InChI=1/C12H13NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h2-10,14H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3934 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.6442	SlogP: 2.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0403198	Sterimol/B1: 2.06367	Sterimol/B2: 3.60705	Sterimol/B3: 3.77358
Sterimol/B4: 3.94134	Sterimol/L: 13.3187

Surface and Volume Properties
Accessible surface: 401.104	Positive charged surface: 219.255	Negative charged surface: 181.849	Volume: 196.75
Hydrophobic surface: 295.684	Hydrophilic surface: 105.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.