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MMsINC code: MMs01365240

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₂

SMILES:

ClCc1cc(cc(CCl)c1C)C(O)=O

InChI:

InChI=1/C10H10Cl2O2/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3H,4-5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1485 kcal/mol

Physical Properties
Molecular Weight: 233.094 g/mol	logS: -3.30588	SlogP: 3.70362	Reactive groups: 1

Topological Properties
Globularity: 0.0662429	Sterimol/B1: 3.55558	Sterimol/B2: 3.56262	Sterimol/B3: 4.96017
Sterimol/B4: 5.29445	Sterimol/L: 10.7634

Surface and Volume Properties
Accessible surface: 405.718	Positive charged surface: 182.973	Negative charged surface: 222.745	Volume: 198.625
Hydrophobic surface: 159.396	Hydrophilic surface: 246.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01365241
ENAMINE-ZINC03313212