MMsINC Database Search


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MMsINC code: MMs02998333

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

ClCc1cc(ccc1O)C(=O)CC

InChI:

InChI=1/C10H11ClO2/c1-2-9(12)7-3-4-10(13)8(5-7)6-11/h3-5,13H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7663 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.27581	SlogP: 2.9901	Reactive groups: 1

Topological Properties
Globularity: 0.0353083	Sterimol/B1: 2.41931	Sterimol/B2: 3.37277	Sterimol/B3: 3.48906
Sterimol/B4: 4.78977	Sterimol/L: 12.2887

Surface and Volume Properties
Accessible surface: 397.083	Positive charged surface: 221.421	Negative charged surface: 175.662	Volume: 184.875
Hydrophobic surface: 226.716	Hydrophilic surface: 170.367

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.