MMsINC Database Search


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MMsINC code: MMs00589882

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(C(=O)CCC(=O)Nc1ccc(cc1)C(=O)N)C

InChI:

InChI=1/C12H14N2O4/c1-18-11(16)7-6-10(15)14-9-4-2-8(3-5-9)12(13)17/h2-5H,6-7H2,1H3,(H2,13,17)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8407 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.0111	SlogP: 0.6772	Reactive groups: 1

Topological Properties
Globularity: 0.0134739	Sterimol/B1: 2.7147	Sterimol/B2: 2.89996	Sterimol/B3: 2.9736
Sterimol/B4: 4.87665	Sterimol/L: 17.282

Surface and Volume Properties
Accessible surface: 486.841	Positive charged surface: 329.887	Negative charged surface: 156.954	Volume: 229.125
Hydrophobic surface: 294.383	Hydrophilic surface: 192.458

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.