MMsINC Database Search


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MMsINC code: MMs00808323

Type: Ionized
Formula: C₁₃H₁₁ClNO₅-

SMILES:

Clc1ccc(NC(=O)\C=C/C(=O)[O-])cc1C(OCC)=O

InChI:

InChI=1/C13H12ClNO5/c1-2-20-13(19)9-7-8(3-4-10(9)14)15-11(16)5-6-12(17)18/h3-7H,2H2,1H3,(H,15,16)(H,17,18)/p-1/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0273 kcal/mol

Physical Properties
Molecular Weight: 296.686 g/mol	logS: -3.79231	SlogP: 0.7613	Reactive groups: 0

Topological Properties
Globularity: 0.0319118	Sterimol/B1: 2.50047	Sterimol/B2: 2.70624	Sterimol/B3: 4.24607
Sterimol/B4: 7.71455	Sterimol/L: 15.2712

Surface and Volume Properties
Accessible surface: 515.262	Positive charged surface: 245.222	Negative charged surface: 270.04	Volume: 251.5
Hydrophobic surface: 328.787	Hydrophilic surface: 186.475

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:

MMs00808322
CHEMBRIDGE-ZINC04873316