MMsINC Database Search


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MMsINC code: MMs00005569

Type: Neutral
Formula: C₉H₉ClO

SMILES:

Clc1ccccc1CC(=O)C

InChI:

InChI=1/C9H9ClO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3112 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.49291	SlogP: 2.47147	Reactive groups: 1

Topological Properties
Globularity: 0.0817444	Sterimol/B1: 2.90182	Sterimol/B2: 3.37285	Sterimol/B3: 3.69274
Sterimol/B4: 4.63575	Sterimol/L: 10.9799

Surface and Volume Properties
Accessible surface: 351.624	Positive charged surface: 178.223	Negative charged surface: 173.401	Volume: 161.125
Hydrophobic surface: 322.282	Hydrophilic surface: 29.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.