MMsINC Database Search


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MMsINC code: MMs02288714

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C12H13Cl2NO4/c1-6(12(17)18)15-11(16)7(2)19-10-4-3-8(13)5-9(10)14/h3-7H,1-2H3,(H,15,16)(H,17,18)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0183 kcal/mol

Physical Properties
Molecular Weight: 306.145 g/mol	logS: -3.72667	SlogP: 2.35	Reactive groups: 0

Topological Properties
Globularity: 0.0780026	Sterimol/B1: 3.15346	Sterimol/B2: 3.88565	Sterimol/B3: 4.14551
Sterimol/B4: 4.83015	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 517.147	Positive charged surface: 234.872	Negative charged surface: 282.275	Volume: 256.125
Hydrophobic surface: 349.53	Hydrophilic surface: 167.617

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs02288715
NCID-ZINC01648582