MMsINC Database Search


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MMsINC code: MMs00482190

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)N

InChI:

InChI=1/C13H16N2O5/c14-12(18)10(6-7-11(16)17)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,18)(H,15,19)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5001 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -2.22637	SlogP: -0.4368	Reactive groups: 0

Topological Properties
Globularity: 0.0570739	Sterimol/B1: 2.53543	Sterimol/B2: 4.3834	Sterimol/B3: 4.87525
Sterimol/B4: 5.5823	Sterimol/L: 15.1035

Surface and Volume Properties
Accessible surface: 534.258	Positive charged surface: 299.322	Negative charged surface: 234.935	Volume: 254.875
Hydrophobic surface: 283.042	Hydrophilic surface: 251.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00482189
BACHEM-ZINC01569470