MMsINC Database Search


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

MMsINC code: MMs01075588

Type: Neutral
Formula: C₁₁H₈Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)CO

InChI:

InChI=1/C11H8Cl2O2/c12-9-3-1-7(5-10(9)13)11-4-2-8(6-14)15-11/h1-5,14H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8221 kcal/mol

Physical Properties
Molecular Weight: 243.089 g/mol	logS: -4.77123	SlogP: 4.0121	Reactive groups: 0

Topological Properties
Globularity: 0.0167235	Sterimol/B1: 2.21722	Sterimol/B2: 2.79242	Sterimol/B3: 2.92124
Sterimol/B4: 5.39042	Sterimol/L: 14.0848

Surface and Volume Properties
Accessible surface: 432.476	Positive charged surface: 188.207	Negative charged surface: 244.269	Volume: 207.75
Hydrophobic surface: 360.483	Hydrophilic surface: 71.993

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.