MMsINC Database Search


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MMsINC code: MMs02647827

Type: Ionized
Formula: C₁₆H₁₂NO₅-

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13NO5/c1-10(18)22-12-8-6-11(7-9-12)15(19)17-14-5-3-2-4-13(14)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7179 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -3.93824	SlogP: 1.2277	Reactive groups: 0

Topological Properties
Globularity: 0.0155213	Sterimol/B1: 3.10413	Sterimol/B2: 3.22583	Sterimol/B3: 4.67002
Sterimol/B4: 4.73604	Sterimol/L: 17.4876

Surface and Volume Properties
Accessible surface: 528.083	Positive charged surface: 262.124	Negative charged surface: 265.959	Volume: 270.125
Hydrophobic surface: 376.08	Hydrophilic surface: 152.003

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:

MMs02647826
PUBCHEM-ZINC00264095