MMsINC Database Search


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MMsINC code: MMs02382928

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1c2c(NC(=CC2=O)C)c(OC)cc1

InChI:

InChI=1/C12H13NO3/c1-7-6-8(14)11-9(15-2)4-5-10(16-3)12(11)13-7/h4-6H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6102 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.31458	SlogP: 2.2158	Reactive groups: 1

Topological Properties
Globularity: 0.023716	Sterimol/B1: 2.375	Sterimol/B2: 2.37686	Sterimol/B3: 4.40483
Sterimol/B4: 6.83457	Sterimol/L: 11.6595

Surface and Volume Properties
Accessible surface: 423.322	Positive charged surface: 315.432	Negative charged surface: 107.89	Volume: 208.875
Hydrophobic surface: 364.224	Hydrophilic surface: 59.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.