MMsINC Database Search


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MMsINC code: MMs01738171

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(C(O)=O)C)CC

InChI:

InChI=1/C13H16N2O5/c1-3-20-12(18)9-6-4-5-7-10(9)15-13(19)14-8(2)11(16)17/h4-8H,3H2,1-2H3,(H,16,17)(H2,14,15,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1276 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.46018	SlogP: 1.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0531748	Sterimol/B1: 2.54023	Sterimol/B2: 3.4277	Sterimol/B3: 3.77234
Sterimol/B4: 8.48944	Sterimol/L: 15.6516

Surface and Volume Properties
Accessible surface: 529.946	Positive charged surface: 341.578	Negative charged surface: 188.368	Volume: 258.5
Hydrophobic surface: 319.346	Hydrophilic surface: 210.6

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

MMs01738172
IBS-ZINC00490396