MMsINC Database Search


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MMsINC code: MMs01308412

Type: Ionized
Formula: C₁₀H₈NO₅-

SMILES:

O1c2cc(ccc2OC1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2151 kcal/mol

Physical Properties
Molecular Weight: 222.176 g/mol	logS: -1.7424	SlogP: -1.105	Reactive groups: 0

Topological Properties
Globularity: 0.0263099	Sterimol/B1: 2.097	Sterimol/B2: 3.09724	Sterimol/B3: 3.21697
Sterimol/B4: 4.88927	Sterimol/L: 14.425

Surface and Volume Properties
Accessible surface: 401.2	Positive charged surface: 224.034	Negative charged surface: 177.166	Volume: 186.5
Hydrophobic surface: 211.368	Hydrophilic surface: 189.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01308411
ENAMINE-ZINC03213484