MMsINC Database Search


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MMsINC code: MMs02234336

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C13H16N2O6/c16-7-10(12(18)19)15-11(17)6-14-13(20)21-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,14,20)(H,15,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3553 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -1.5737	SlogP: -0.2591	Reactive groups: 0

Topological Properties
Globularity: 0.046639	Sterimol/B1: 2.60745	Sterimol/B2: 3.19902	Sterimol/B3: 4.25716
Sterimol/B4: 4.51351	Sterimol/L: 18.528

Surface and Volume Properties
Accessible surface: 560.369	Positive charged surface: 355.513	Negative charged surface: 204.855	Volume: 265
Hydrophobic surface: 307.71	Hydrophilic surface: 252.659

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

MMs02234337
NCID-ZINC01575528