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MMsINC code: MMs01975007

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄

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)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8727 kcal/mol

Physical Properties
Molecular Weight: 328.151 g/mol	logS: -4.06272	SlogP: 4.0326	Reactive groups: 0

Topological Properties
Globularity: 0.0702818	Sterimol/B1: 2.20418	Sterimol/B2: 3.75233	Sterimol/B3: 4.9319
Sterimol/B4: 5.47838	Sterimol/L: 15.8548

Surface and Volume Properties
Accessible surface: 546.453	Positive charged surface: 262.063	Negative charged surface: 284.391	Volume: 271.75
Hydrophobic surface: 418.355	Hydrophilic surface: 128.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01975008
IFLAB-ZINC00139484