MMsINC Database Search


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MMsINC code: MMs02248326

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

O=C(C)c1c(cccc1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C11H11NO4/c1-6(13)10-8(11(15)16)4-3-5-9(10)12-7(2)14/h3-5H,1-2H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0361 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.13645	SlogP: 0.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0520979	Sterimol/B1: 2.16236	Sterimol/B2: 2.16867	Sterimol/B3: 3.85657
Sterimol/B4: 7.67043	Sterimol/L: 12.6185

Surface and Volume Properties
Accessible surface: 406.541	Positive charged surface: 201.405	Negative charged surface: 205.137	Volume: 198.875
Hydrophobic surface: 265.902	Hydrophilic surface: 140.639

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:

MMs02248325
NCID-ZINC01593957