MMsINC Database Search


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MMsINC code: MMs00793926

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C15H13NO4/c17-11-6-7-13(12(9-11)15(19)20)16-14(18)8-10-4-2-1-3-5-10/h1-7,9,17H,8H2,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9513 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.28424	SlogP: 0.93687	Reactive groups: 0

Topological Properties
Globularity: 0.0823313	Sterimol/B1: 2.56005	Sterimol/B2: 4.25761	Sterimol/B3: 5.06135
Sterimol/B4: 5.14838	Sterimol/L: 14.986

Surface and Volume Properties
Accessible surface: 485.178	Positive charged surface: 249.913	Negative charged surface: 235.264	Volume: 248.75
Hydrophobic surface: 331.243	Hydrophilic surface: 153.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00793925
CHEMBRIDGE-ZINC04825586