MMsINC Database Search


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MMsINC code: MMs01242947

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COC(=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4297 kcal/mol

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

Topological Properties
Globularity: 0.00591745	Sterimol/B1: 2.30415	Sterimol/B2: 2.4451	Sterimol/B3: 2.56267
Sterimol/B4: 6.76857	Sterimol/L: 15.4879

Surface and Volume Properties
Accessible surface: 498.965	Positive charged surface: 205.333	Negative charged surface: 293.632	Volume: 252.625
Hydrophobic surface: 422.047	Hydrophilic surface: 76.918

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.