MMsINC Database Search


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

MMsINC code: MMs02845291

Type: Neutral
Formula: C₉H₁₁ClO₂

SMILES:

Clc1cc(CC)c(O)c(c1)CO

InChI:

InChI=1/C9H11ClO2/c1-2-6-3-8(10)4-7(5-11)9(6)12/h3-4,11-12H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9578 kcal/mol

Physical Properties
Molecular Weight: 186.638 g/mol	logS: -2.20393	SlogP: 2.36667	Reactive groups: 0

Topological Properties
Globularity: 0.0869153	Sterimol/B1: 2.10349	Sterimol/B2: 3.07985	Sterimol/B3: 3.45653
Sterimol/B4: 6.53867	Sterimol/L: 11.3238

Surface and Volume Properties
Accessible surface: 379.907	Positive charged surface: 219.631	Negative charged surface: 160.275	Volume: 172.125
Hydrophobic surface: 266.676	Hydrophilic surface: 113.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.