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MMsINC code: MMs02292762

Type: Neutral
Formula: C₁₀H₈Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1OCC=C

InChI:

InChI=1/C10H8Cl2O3/c1-2-3-15-9-7(10(13)14)4-6(11)5-8(9)12/h2,4-5H,1,3H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8669 kcal/mol

Physical Properties
Molecular Weight: 247.077 g/mol	logS: -3.36947	SlogP: 3.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0434263	Sterimol/B1: 2.35087	Sterimol/B2: 2.9291	Sterimol/B3: 5.21386
Sterimol/B4: 5.31209	Sterimol/L: 13.5078

Surface and Volume Properties
Accessible surface: 420.814	Positive charged surface: 178.657	Negative charged surface: 242.156	Volume: 205.5
Hydrophobic surface: 282.546	Hydrophilic surface: 138.268

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02292763
NCID-ZINC01653871