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MMsINC code: MMs00046529

Type: Neutral
Formula: C₁₁H₈Cl₂O₃

SMILES:

Cl\C(=C(/Cl)\C(O)=O)\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C11H8Cl2O3/c1-6-2-4-7(5-3-6)10(14)8(12)9(13)11(15)16/h2-5H,1H3,(H,15,16)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2875 kcal/mol

Physical Properties
Molecular Weight: 259.088 g/mol	logS: -4.32703	SlogP: 3.16932	Reactive groups: 1

Topological Properties
Globularity: 0.0210895	Sterimol/B1: 2.57804	Sterimol/B2: 3.00133	Sterimol/B3: 3.0206
Sterimol/B4: 4.61929	Sterimol/L: 14.3419

Surface and Volume Properties
Accessible surface: 431.148	Positive charged surface: 193.221	Negative charged surface: 237.927	Volume: 210
Hydrophobic surface: 316.869	Hydrophilic surface: 114.279

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

MMs00046530
APOLLO-ZINC00162124