MMsINC Database Search


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

MMsINC code: MMs02120803

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)\C=C/1\COc2c(cccc2)C\1O

InChI:

InChI=1/C16H12Cl2O2/c17-13-6-5-10(8-14(13)18)7-11-9-20-15-4-2-1-3-12(15)16(11)19/h1-8,16,19H,9H2/b11-7+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3284 kcal/mol

Physical Properties
Molecular Weight: 307.176 g/mol	logS: -5.10701	SlogP: 4.5983	Reactive groups: 0

Topological Properties
Globularity: 0.0973553	Sterimol/B1: 3.73055	Sterimol/B2: 3.93707	Sterimol/B3: 4.14031
Sterimol/B4: 4.38264	Sterimol/L: 15.692

Surface and Volume Properties
Accessible surface: 505.809	Positive charged surface: 227.279	Negative charged surface: 278.53	Volume: 266.375
Hydrophobic surface: 443.076	Hydrophilic surface: 62.733

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.