MMsINC Database Search


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MMsINC code: MMs00046632

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(CCc1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.501 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.93044	SlogP: 2.68947	Reactive groups: 1

Topological Properties
Globularity: 0.0703096	Sterimol/B1: 2.46727	Sterimol/B2: 3.84419	Sterimol/B3: 3.89284
Sterimol/B4: 5.22793	Sterimol/L: 13.0976

Surface and Volume Properties
Accessible surface: 410.311	Positive charged surface: 248.103	Negative charged surface: 157.968	Volume: 196
Hydrophobic surface: 325.638	Hydrophilic surface: 84.673

Pharmacophoric Properties
Hydrogen bond donors: 1	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.