MMsINC Database Search


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MMsINC code: MMs00099806

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

O(C(OCc1ccccc1)=O)c1cc(cnc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO5/c16-13(17)11-6-12(8-15-7-11)20-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2647 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -2.54747	SlogP: 1.4271	Reactive groups: 0

Topological Properties
Globularity: 0.0261886	Sterimol/B1: 2.097	Sterimol/B2: 3.80897	Sterimol/B3: 4.30801
Sterimol/B4: 4.4082	Sterimol/L: 16.9266

Surface and Volume Properties
Accessible surface: 504.22	Positive charged surface: 267.646	Negative charged surface: 236.574	Volume: 243.125
Hydrophobic surface: 338.218	Hydrophilic surface: 166.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00099805
ASINEX-ZINC00251639