MMsINC Database Search


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

MMsINC code: MMs00045768

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

ClCCC(O)c1ccccc1

InChI:

InChI=1/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4368 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.12295	SlogP: 2.4444	Reactive groups: 1

Topological Properties
Globularity: 0.10196	Sterimol/B1: 3.44775	Sterimol/B2: 3.59674	Sterimol/B3: 3.63882
Sterimol/B4: 3.68444	Sterimol/L: 12.0343

Surface and Volume Properties
Accessible surface: 368.973	Positive charged surface: 185.71	Negative charged surface: 183.263	Volume: 168.25
Hydrophobic surface: 258.812	Hydrophilic surface: 110.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.