MMsINC Database Search


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

MMsINC code: MMs02250766

Type: Neutral
Formula: C₁₀H₉ClO

SMILES:

Clc1ccc(cc1)C(O)(C#C)C

InChI:

InChI=1/C10H9ClO/c1-3-10(2,12)8-4-6-9(11)7-5-8/h1,4-7,12H,2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1591 kcal/mol

Physical Properties
Molecular Weight: 180.634 g/mol	logS: -3.13605	SlogP: 2.49221	Reactive groups: 0

Topological Properties
Globularity: 0.226627	Sterimol/B1: 2.39718	Sterimol/B2: 2.41503	Sterimol/B3: 4.80755
Sterimol/B4: 5.07096	Sterimol/L: 11.2308

Surface and Volume Properties
Accessible surface: 377.571	Positive charged surface: 151.677	Negative charged surface: 225.894	Volume: 175.5
Hydrophobic surface: 319.283	Hydrophilic surface: 58.288

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.