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MMsINC code: MMs02987956

Type: Neutral
Formula: C₁₁H₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCC(O)=O

InChI:

InChI=1/C11H9Cl2NO3/c12-8-3-1-7(9(13)5-8)2-4-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5637 kcal/mol

Physical Properties
Molecular Weight: 274.103 g/mol	logS: -3.50125	SlogP: 2.2074	Reactive groups: 0

Topological Properties
Globularity: 0.00416458	Sterimol/B1: 2.37367	Sterimol/B2: 2.37644	Sterimol/B3: 2.55735
Sterimol/B4: 6.53174	Sterimol/L: 16.6426

Surface and Volume Properties
Accessible surface: 470.226	Positive charged surface: 190.884	Negative charged surface: 279.342	Volume: 226.25
Hydrophobic surface: 313.154	Hydrophilic surface: 157.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02987957
PUBCHEM-ZINC03060139