MMsINC Database Search


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MMsINC code: MMs02113444

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

Clc1ccccc1OC(C(=O)C)C

InChI:

InChI=1/C10H11ClO2/c1-7(12)8(2)13-10-6-4-3-5-9(10)11/h3-6,8H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1933 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.83547	SlogP: 2.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0982162	Sterimol/B1: 2.30898	Sterimol/B2: 3.09835	Sterimol/B3: 4.64791
Sterimol/B4: 5.84522	Sterimol/L: 12.1625

Surface and Volume Properties
Accessible surface: 394.719	Positive charged surface: 197.725	Negative charged surface: 196.995	Volume: 185.625
Hydrophobic surface: 336.811	Hydrophilic surface: 57.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.