MMsINC Database Search


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MMsINC code: MMs02522436

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)CCC)cc2

InChI:

InChI=1/C15H16N2O5/c1-2-3-12(18)16-9-4-5-10-11(8-9)15(22)17(14(10)21)7-6-13(19)20/h4-5,8H,2-3,6-7H2,1H3,(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)=11.3168 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.99938	SlogP: 0.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0232394	Sterimol/B1: 3.0395	Sterimol/B2: 3.05174	Sterimol/B3: 3.30784
Sterimol/B4: 6.04421	Sterimol/L: 18.0396

Surface and Volume Properties
Accessible surface: 544.996	Positive charged surface: 316.201	Negative charged surface: 228.795	Volume: 272.5
Hydrophobic surface: 303.011	Hydrophilic surface: 241.985

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:

MMs02522435
NIH-ZINC01010682