MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00645160

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)C1CCC(=O)c2c1ccc(O)c2

InChI:

InChI=1/C16H12Cl2O2/c17-14-5-1-9(7-15(14)18)11-4-6-16(20)13-8-10(19)2-3-12(11)13/h1-3,5,7-8,11,19H,4,6H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1707 kcal/mol

Physical Properties
Molecular Weight: 307.176 g/mol	logS: -5.01989	SlogP: 4.8074	Reactive groups: 0

Topological Properties
Globularity: 0.165463	Sterimol/B1: 2.5024	Sterimol/B2: 5.02528	Sterimol/B3: 5.04533
Sterimol/B4: 6.28428	Sterimol/L: 13.2595

Surface and Volume Properties
Accessible surface: 489.121	Positive charged surface: 225.122	Negative charged surface: 263.999	Volume: 266.125
Hydrophobic surface: 397.309	Hydrophilic surface: 91.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.