MMsINC Database Search


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MMsINC code: MMs01845974

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)CC(CC(O)=O)C

InChI:

InChI=1/C13H16N2O5/c1-8(7-12(18)19)6-11(17)14-15-13(20)9-2-4-10(16)5-3-9/h2-5,8,16H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5774 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -1.93022	SlogP: 0.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0184724	Sterimol/B1: 2.40925	Sterimol/B2: 2.95527	Sterimol/B3: 3.59943
Sterimol/B4: 5.17391	Sterimol/L: 18.4306

Surface and Volume Properties
Accessible surface: 519.915	Positive charged surface: 312.264	Negative charged surface: 207.651	Volume: 253.625
Hydrophobic surface: 262.985	Hydrophilic surface: 256.93

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs01845975
IBS-ZINC02371540