MMsINC Database Search


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MMsINC code: MMs02184396

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=C1CCC(=O)C1=CNc1ccccc1

InChI:

InChI=1/C12H11NO2/c14-11-6-7-12(15)10(11)8-13-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5786 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.03888	SlogP: 1.9144	Reactive groups: 1

Topological Properties
Globularity: 0.0111013	Sterimol/B1: 2.37635	Sterimol/B2: 2.38088	Sterimol/B3: 3.97192
Sterimol/B4: 4.12037	Sterimol/L: 13.3127

Surface and Volume Properties
Accessible surface: 412.008	Positive charged surface: 220.818	Negative charged surface: 191.189	Volume: 196.125
Hydrophobic surface: 319.095	Hydrophilic surface: 92.913

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.