MMsINC Database Search


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MMsINC code: MMs00582504

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

O(CC)C(=O)Nc1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C12H14N2O5/c1-2-19-12(18)14-9-5-3-8(4-6-9)11(17)13-7-10(15)16/h3-6H,2,7H2,1H3,(H,13,17)(H,14,18)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0168 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.13297	SlogP: 1.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0116815	Sterimol/B1: 2.56543	Sterimol/B2: 2.9012	Sterimol/B3: 3.25774
Sterimol/B4: 5.65624	Sterimol/L: 17.6341

Surface and Volume Properties
Accessible surface: 505.832	Positive charged surface: 320.704	Negative charged surface: 185.128	Volume: 238.75
Hydrophobic surface: 270.302	Hydrophilic surface: 235.53

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00582505
CHEMBLOCK-ZINC06668276