MMsINC Database Search


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MMsINC code: MMs03262466

Type: Neutral
Formula: C₁₀H₁₁ClO₂

SMILES:

Clc1cc(C(=O)CC)c(O)c(c1)C

InChI:

InChI=1/C10H11ClO2/c1-3-9(12)8-5-7(11)4-6(2)10(8)13/h4-5,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7823 kcal/mol

Physical Properties
Molecular Weight: 198.649 g/mol	logS: -2.43173	SlogP: 2.94672	Reactive groups: 0

Topological Properties
Globularity: 0.0295888	Sterimol/B1: 2.4329	Sterimol/B2: 2.57521	Sterimol/B3: 3.36935
Sterimol/B4: 6.28932	Sterimol/L: 12.1144

Surface and Volume Properties
Accessible surface: 393.147	Positive charged surface: 214.155	Negative charged surface: 178.992	Volume: 185.125
Hydrophobic surface: 309.566	Hydrophilic surface: 83.581

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.