MMsINC Database Search


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MMsINC code: MMs01075313

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H10Cl2O4/c1-20-14(18)9-2-5-11(6-3-9)21-15(19)12-7-4-10(16)8-13(12)17/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6847 kcal/mol

Physical Properties
Molecular Weight: 325.147 g/mol	logS: -5.34925	SlogP: 3.9992	Reactive groups: 0

Topological Properties
Globularity: 0.038282	Sterimol/B1: 3.07795	Sterimol/B2: 3.38495	Sterimol/B3: 3.68235
Sterimol/B4: 4.61801	Sterimol/L: 18.5605

Surface and Volume Properties
Accessible surface: 547.098	Positive charged surface: 264.518	Negative charged surface: 282.579	Volume: 272
Hydrophobic surface: 482.995	Hydrophilic surface: 64.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.