MMsINC Database Search


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MMsINC code: MMs00043539

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)C

InChI:

InChI=1/C14H10Cl2O2/c1-9(17)10-2-5-12(6-3-10)18-14-7-4-11(15)8-13(14)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6153 kcal/mol

Physical Properties
Molecular Weight: 281.138 g/mol	logS: -4.94844	SlogP: 4.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0783475	Sterimol/B1: 2.49008	Sterimol/B2: 3.8788	Sterimol/B3: 4.2371
Sterimol/B4: 4.90982	Sterimol/L: 15.0994

Surface and Volume Properties
Accessible surface: 484.449	Positive charged surface: 196.982	Negative charged surface: 287.467	Volume: 243.875
Hydrophobic surface: 442.094	Hydrophilic surface: 42.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.