MMsINC Database Search


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MMsINC code: MMs02550775

Type: Neutral
Formula: C₉H₉ClO

SMILES:

ClC(=O)C(C)c1ccccc1

InChI:

InChI=1/C9H9ClO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7251 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.77427	SlogP: 2.821	Reactive groups: 1

Topological Properties
Globularity: 0.185278	Sterimol/B1: 2.35495	Sterimol/B2: 3.7423	Sterimol/B3: 3.84499
Sterimol/B4: 4.96914	Sterimol/L: 11.0988

Surface and Volume Properties
Accessible surface: 350.085	Positive charged surface: 157.608	Negative charged surface: 192.476	Volume: 160.25
Hydrophobic surface: 229.655	Hydrophilic surface: 120.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.