MMsINC Database Search


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MMsINC code: MMs02082981

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NC2CC2)cc1)C

InChI:

InChI=1/C13H14N2O4/c1-19-13(18)8-2-4-9(5-3-8)14-11(16)12(17)15-10-6-7-10/h2-5,10H,6-7H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0023 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.69365	SlogP: 0.6903	Reactive groups: 0

Topological Properties
Globularity: 0.0180166	Sterimol/B1: 2.85843	Sterimol/B2: 2.99804	Sterimol/B3: 3.3635
Sterimol/B4: 4.36314	Sterimol/L: 18.0496

Surface and Volume Properties
Accessible surface: 514.836	Positive charged surface: 333.011	Negative charged surface: 181.825	Volume: 244
Hydrophobic surface: 330.655	Hydrophilic surface: 184.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.