MMsINC Database Search


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MMsINC code: MMs00533002

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCc1cc(ccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7945 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -4.72823	SlogP: 4.6599	Reactive groups: 1

Topological Properties
Globularity: 0.00849865	Sterimol/B1: 2.3757	Sterimol/B2: 2.37839	Sterimol/B3: 2.52768
Sterimol/B4: 8.53671	Sterimol/L: 15.1923

Surface and Volume Properties
Accessible surface: 529.217	Positive charged surface: 267.2	Negative charged surface: 262.017	Volume: 273.25
Hydrophobic surface: 459.119	Hydrophilic surface: 70.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.