MMsINC Database Search


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MMsINC code: MMs02663071

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.684 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.95946	SlogP: -0.365	Reactive groups: 0

Topological Properties
Globularity: 0.0125883	Sterimol/B1: 2.38212	Sterimol/B2: 2.3827	Sterimol/B3: 4.05799
Sterimol/B4: 5.23594	Sterimol/L: 13.7805

Surface and Volume Properties
Accessible surface: 409.079	Positive charged surface: 241.623	Negative charged surface: 167.457	Volume: 188.875
Hydrophobic surface: 280.231	Hydrophilic surface: 128.848

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

MMs02663070
PUBCHEM-ZINC00363241