MMsINC Database Search


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MMsINC code: MMs00094083

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC=1c2c(NC(=O)C=1C(C)C)cccc2

InChI:

InChI=1/C12H13NO2/c1-7(2)10-11(14)8-5-3-4-6-9(8)13-12(10)15/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1147 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.93666	SlogP: 2.5638	Reactive groups: 0

Topological Properties
Globularity: 0.0858911	Sterimol/B1: 2.37446	Sterimol/B2: 4.03166	Sterimol/B3: 4.17027
Sterimol/B4: 4.87477	Sterimol/L: 12.1477

Surface and Volume Properties
Accessible surface: 396.599	Positive charged surface: 247.129	Negative charged surface: 149.47	Volume: 197.5
Hydrophobic surface: 273.244	Hydrophilic surface: 123.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.