MMsINC Database Search


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MMsINC code: MMs02091482

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3286 kcal/mol

Physical Properties
Molecular Weight: 297.137 g/mol	logS: -4.26384	SlogP: 3.82997	Reactive groups: 0

Topological Properties
Globularity: 0.0755627	Sterimol/B1: 2.40311	Sterimol/B2: 3.93831	Sterimol/B3: 4.06028
Sterimol/B4: 5.49591	Sterimol/L: 16.0306

Surface and Volume Properties
Accessible surface: 490.992	Positive charged surface: 218.062	Negative charged surface: 272.93	Volume: 251.875
Hydrophobic surface: 379.346	Hydrophilic surface: 111.646

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: no related molecules available.