MMsINC Database Search


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MMsINC code: MMs02283218

Type: Neutral
Formula: C₉H₁₁ClO₂

SMILES:

Clc1ccc(OCC(O)C)cc1

InChI:

InChI=1/C9H11ClO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7,11H,6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6338 kcal/mol

Physical Properties
Molecular Weight: 186.638 g/mol	logS: -2.29422	SlogP: 2.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0677074	Sterimol/B1: 2.47248	Sterimol/B2: 3.22245	Sterimol/B3: 4.14367
Sterimol/B4: 4.23963	Sterimol/L: 13.0236

Surface and Volume Properties
Accessible surface: 386.326	Positive charged surface: 212.08	Negative charged surface: 174.246	Volume: 174.375
Hydrophobic surface: 315.256	Hydrophilic surface: 71.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.