MMsINC Database Search


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MMsINC code: MMs00584189

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C15H12Cl2O3/c1-10-3-2-4-12(7-10)20-15(18)9-19-14-6-5-11(16)8-13(14)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7151 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.51826	SlogP: 4.28622	Reactive groups: 0

Topological Properties
Globularity: 0.047839	Sterimol/B1: 2.2618	Sterimol/B2: 2.44971	Sterimol/B3: 4.97389
Sterimol/B4: 6.13573	Sterimol/L: 17.462

Surface and Volume Properties
Accessible surface: 544.697	Positive charged surface: 246.427	Negative charged surface: 298.27	Volume: 270.625
Hydrophobic surface: 504.529	Hydrophilic surface: 40.168

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.