MMsINC Database Search


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MMsINC code: MMs02441020

Type: Neutral
Formula: C₁₃H₁₂ClNO₆

SMILES:

Clc1cc(C(O)=O)c(N\C(=C/C(OC)=O)\C(OC)=O)cc1

InChI:

InChI=1/C13H12ClNO6/c1-20-11(16)6-10(13(19)21-2)15-9-4-3-7(14)5-8(9)12(17)18/h3-6,15H,1-2H3,(H,17,18)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.046 kcal/mol

Physical Properties
Molecular Weight: 313.693 g/mol	logS: -3.27274	SlogP: 1.68	Reactive groups: 0

Topological Properties
Globularity: 0.232214	Sterimol/B1: 1.969	Sterimol/B2: 3.62719	Sterimol/B3: 4.77729
Sterimol/B4: 9.72648	Sterimol/L: 12.6458

Surface and Volume Properties
Accessible surface: 525.578	Positive charged surface: 325.181	Negative charged surface: 200.397	Volume: 262
Hydrophobic surface: 374.061	Hydrophilic surface: 151.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02441021
NCID-ZINC05104688