MMsINC Database Search


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MMsINC code: MMs02805132

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C(=O)C)C1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C13H13NO4/c1-9(15)18-11-7-12(16)14(13(11)17)8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.79 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.25862	SlogP: 1.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0824152	Sterimol/B1: 3.44706	Sterimol/B2: 3.52885	Sterimol/B3: 3.55521
Sterimol/B4: 5.4297	Sterimol/L: 14.4103

Surface and Volume Properties
Accessible surface: 463.891	Positive charged surface: 269.659	Negative charged surface: 194.232	Volume: 229
Hydrophobic surface: 350.898	Hydrophilic surface: 112.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.