MMsINC Database Search


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MMsINC code: MMs00045769

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

ClCCC(O)c1ccccc1

InChI:

InChI=1/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9679 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.12295	SlogP: 2.4444	Reactive groups: 1

Topological Properties
Globularity: 0.0985157	Sterimol/B1: 3.43429	Sterimol/B2: 3.52904	Sterimol/B3: 3.59983
Sterimol/B4: 3.60905	Sterimol/L: 12.0349

Surface and Volume Properties
Accessible surface: 369.451	Positive charged surface: 187.803	Negative charged surface: 181.648	Volume: 168.25
Hydrophobic surface: 260.536	Hydrophilic surface: 108.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.