MMsINC Database Search


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MMsINC code: MMs00482738

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NCC(O)=O)C

InChI:

InChI=1/C13H16N2O5/c1-9(12(18)14-7-11(16)17)15-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)(H,15,19)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.807 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -2.10345	SlogP: 0.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0377311	Sterimol/B1: 2.20016	Sterimol/B2: 3.02736	Sterimol/B3: 3.79315
Sterimol/B4: 6.06883	Sterimol/L: 18.7514

Surface and Volume Properties
Accessible surface: 540.976	Positive charged surface: 330.711	Negative charged surface: 210.265	Volume: 258.125
Hydrophobic surface: 311.984	Hydrophilic surface: 228.992

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

MMs00482739
BACHEM-ZINC02164047