MMsINC Database Search


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MMsINC code: MMs02552660

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(C=O)c(O)c(C)c1C

InChI:

InChI=1/C9H9ClO2/c1-5-6(2)9(12)7(4-11)3-8(5)10/h3-4,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0445 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.08427	SlogP: 2.47494	Reactive groups: 1

Topological Properties
Globularity: 0.0398108	Sterimol/B1: 2.38642	Sterimol/B2: 2.50406	Sterimol/B3: 4.55274
Sterimol/B4: 4.95564	Sterimol/L: 10.1519

Surface and Volume Properties
Accessible surface: 353.544	Positive charged surface: 188.041	Negative charged surface: 165.503	Volume: 167.875
Hydrophobic surface: 255.028	Hydrophilic surface: 98.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.