MMsINC Database Search


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MMsINC code: MMs01975010

Type: Ionized
Formula: C₁₄H₁₀Cl₂NO₄-

SMILES:

Clc1cc(Cl)cnc1Oc1ccc(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6722 kcal/mol

Physical Properties
Molecular Weight: 327.143 g/mol	logS: -4.32317	SlogP: 2.6979	Reactive groups: 0

Topological Properties
Globularity: 0.0630543	Sterimol/B1: 2.82027	Sterimol/B2: 2.9714	Sterimol/B3: 4.09755
Sterimol/B4: 6.03742	Sterimol/L: 16.526

Surface and Volume Properties
Accessible surface: 540.271	Positive charged surface: 229.995	Negative charged surface: 310.275	Volume: 271
Hydrophobic surface: 413.968	Hydrophilic surface: 126.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01975009
IFLAB-ZINC00139487