MMsINC Database Search


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

MMsINC code: MMs03022844

Type: Neutral
Formula: C₁₆H₁₆Cl₂O

SMILES:

Clc1cc(Cl)ccc1Cc1cc(ccc1O)C(C)C

InChI:

InChI=1/C16H16Cl2O/c1-10(2)11-4-6-16(19)13(7-11)8-12-3-5-14(17)9-15(12)18/h3-7,9-10,19H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7521 kcal/mol

Physical Properties
Molecular Weight: 295.209 g/mol	logS: -5.7988	SlogP: 5.41317	Reactive groups: 0

Topological Properties
Globularity: 0.121479	Sterimol/B1: 3.24172	Sterimol/B2: 4.32759	Sterimol/B3: 4.59487
Sterimol/B4: 4.83419	Sterimol/L: 14.4452

Surface and Volume Properties
Accessible surface: 503.51	Positive charged surface: 259.5	Negative charged surface: 244.01	Volume: 278.125
Hydrophobic surface: 427.164	Hydrophilic surface: 76.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.