MMsINC Database Search


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MMsINC code: MMs02826509

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

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

InChI:

InChI=1/C9H11ClO/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8637 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.54461	SlogP: 2.8789	Reactive groups: 0

Topological Properties
Globularity: 0.155298	Sterimol/B1: 2.48324	Sterimol/B2: 2.57165	Sterimol/B3: 4.08798
Sterimol/B4: 4.77485	Sterimol/L: 11.1841

Surface and Volume Properties
Accessible surface: 362.599	Positive charged surface: 182.272	Negative charged surface: 180.327	Volume: 165.5
Hydrophobic surface: 289.277	Hydrophilic surface: 73.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.