MMsINC Database Search


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MMsINC code: MMs01771126

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H10Cl2O4/c15-8-1-4-14(11(16)5-8)20-7-13(19)10-3-2-9(17)6-12(10)18/h1-6,17-18H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2207 kcal/mol

Physical Properties
Molecular Weight: 313.136 g/mol	logS: -4.27919	SlogP: 3.6663	Reactive groups: 0

Topological Properties
Globularity: 0.0065878	Sterimol/B1: 2.28105	Sterimol/B2: 2.46603	Sterimol/B3: 2.56118
Sterimol/B4: 6.59555	Sterimol/L: 16.4875

Surface and Volume Properties
Accessible surface: 511.497	Positive charged surface: 226.224	Negative charged surface: 285.273	Volume: 256.375
Hydrophobic surface: 384.885	Hydrophilic surface: 126.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.