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MMsINC code: MMs00591183

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2CC2)cc1)C

InChI:

InChI=1/C12H13NO3/c1-16-12(15)9-4-6-10(7-5-9)13-11(14)8-2-3-8/h4-8H,2-3H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5196 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.27756	SlogP: 1.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0244061	Sterimol/B1: 2.63898	Sterimol/B2: 2.94655	Sterimol/B3: 3.60537
Sterimol/B4: 4.13027	Sterimol/L: 15.7254

Surface and Volume Properties
Accessible surface: 456.621	Positive charged surface: 298.442	Negative charged surface: 158.179	Volume: 213.625
Hydrophobic surface: 329.617	Hydrophilic surface: 127.004

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.