MMsINC Database Search


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MMsINC code: MMs03162887

Type: Ionized
Formula: C₁₇H₁₀NO₅-

SMILES:

Oc1ccc(NC2=CC(=O)C(=O)c3c2cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C17H11NO5/c19-14-6-5-9(7-12(14)17(22)23)18-13-8-15(20)16(21)11-4-2-1-3-10(11)13/h1-8,18-19H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6115 kcal/mol

Physical Properties
Molecular Weight: 308.269 g/mol	logS: -4.17361	SlogP: 0.9741	Reactive groups: 1

Topological Properties
Globularity: 0.169052	Sterimol/B1: 2.12377	Sterimol/B2: 2.91312	Sterimol/B3: 5.94279
Sterimol/B4: 6.9781	Sterimol/L: 13.3341

Surface and Volume Properties
Accessible surface: 498.779	Positive charged surface: 231.892	Negative charged surface: 266.887	Volume: 267.125
Hydrophobic surface: 278.955	Hydrophilic surface: 219.824

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03162886
PUBCHEM-ZINC04719234