MMsINC Database Search


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MMsINC code: MMs00121957

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7501 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.93666	SlogP: 2.7079	Reactive groups: 0

Topological Properties
Globularity: 0.0419171	Sterimol/B1: 2.43954	Sterimol/B2: 3.22629	Sterimol/B3: 3.72901
Sterimol/B4: 4.53896	Sterimol/L: 13.1814

Surface and Volume Properties
Accessible surface: 406.872	Positive charged surface: 256.329	Negative charged surface: 150.543	Volume: 199.125
Hydrophobic surface: 290.814	Hydrophilic surface: 116.058

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.