MMsINC Database Search


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MMsINC code: MMs02671581

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(C(=O)c1ccccc1NCC(=O)[O-])C

InChI:

InChI=1/C10H11NO4/c1-15-10(14)7-4-2-3-5-8(7)11-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.676 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.81936	SlogP: -0.365	Reactive groups: 0

Topological Properties
Globularity: 0.0277232	Sterimol/B1: 2.3108	Sterimol/B2: 2.67977	Sterimol/B3: 3.09311
Sterimol/B4: 7.21988	Sterimol/L: 12.322

Surface and Volume Properties
Accessible surface: 408.493	Positive charged surface: 253.769	Negative charged surface: 154.724	Volume: 189.5
Hydrophobic surface: 280.614	Hydrophilic surface: 127.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02671580
PUBCHEM-ZINC00390156