MMsINC Database Search


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MMsINC code: MMs00572282

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(C(=O)C(Nc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C10H11NO4/c1-15-10(14)8(9(12)13)11-7-5-3-2-4-6-7/h2-6,8,11H,1H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6116 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.8458	SlogP: -0.61	Reactive groups: 0

Topological Properties
Globularity: 0.0569381	Sterimol/B1: 2.31115	Sterimol/B2: 3.6076	Sterimol/B3: 4.58449
Sterimol/B4: 4.69739	Sterimol/L: 13.5812

Surface and Volume Properties
Accessible surface: 411.686	Positive charged surface: 229.988	Negative charged surface: 181.698	Volume: 191.875
Hydrophobic surface: 287.646	Hydrophilic surface: 124.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00572281
CHEMBLOCK-ZINC04710503