MMsINC Database Search


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MMsINC code: MMs02373480

Type: Neutral
Formula: C₁₂H₁₃NO₆

SMILES:

OC(=O)C(N(CC(O)=O)CC(O)=O)c1ccccc1

InChI:

InChI=1/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.661 kcal/mol

Physical Properties
Molecular Weight: 267.237 g/mol	logS: -1.24385	SlogP: 0.379	Reactive groups: 0

Topological Properties
Globularity: 0.229273	Sterimol/B1: 3.36921	Sterimol/B2: 4.20012	Sterimol/B3: 5.33341
Sterimol/B4: 5.73583	Sterimol/L: 12.3298

Surface and Volume Properties
Accessible surface: 454.577	Positive charged surface: 259.625	Negative charged surface: 194.952	Volume: 229.25
Hydrophobic surface: 208.004	Hydrophilic surface: 246.573

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs02373481
NCID-ZINC01860408