MMsINC Database Search


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MMsINC code: MMs02698068

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₂

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C16H14Cl2O2/c1-2-16(19)11-6-8-12(9-7-11)20-10-13-14(17)4-3-5-15(13)18/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2586 kcal/mol

Physical Properties
Molecular Weight: 309.192 g/mol	logS: -5.18578	SlogP: 5.4315	Reactive groups: 0

Topological Properties
Globularity: 0.0539016	Sterimol/B1: 2.5406	Sterimol/B2: 4.745	Sterimol/B3: 4.74639
Sterimol/B4: 4.75942	Sterimol/L: 17.2946

Surface and Volume Properties
Accessible surface: 532.446	Positive charged surface: 251.049	Negative charged surface: 281.397	Volume: 277.25
Hydrophobic surface: 471.614	Hydrophilic surface: 60.832

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.