MMsINC Database Search


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MMsINC code: MMs02283217

Type: Neutral
Formula: C₉H₁₁ClO₂

SMILES:

Clc1ccccc1OCC(O)C

InChI:

InChI=1/C9H11ClO2/c1-7(11)6-12-9-5-3-2-4-8(9)10/h2-5,7,11H,6H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3468 kcal/mol

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

Topological Properties
Globularity: 0.0708167	Sterimol/B1: 2.4652	Sterimol/B2: 4.15217	Sterimol/B3: 4.25303
Sterimol/B4: 4.38527	Sterimol/L: 11.8114

Surface and Volume Properties
Accessible surface: 382.509	Positive charged surface: 214.543	Negative charged surface: 167.966	Volume: 175
Hydrophobic surface: 312.763	Hydrophilic surface: 69.746

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.