MMsINC Database Search


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MMsINC code: MMs01368703

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.101 kcal/mol

Physical Properties
Molecular Weight: 297.137 g/mol	logS: -4.64114	SlogP: 4.3224	Reactive groups: 0

Topological Properties
Globularity: 0.00550827	Sterimol/B1: 2.29506	Sterimol/B2: 2.45453	Sterimol/B3: 3.41956
Sterimol/B4: 5.69058	Sterimol/L: 15.811

Surface and Volume Properties
Accessible surface: 502.431	Positive charged surface: 203.808	Negative charged surface: 298.623	Volume: 253.5
Hydrophobic surface: 411.68	Hydrophilic surface: 90.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.