MMsINC Database Search


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MMsINC code: MMs02878332

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

Clc1ccc(cc1)C(O)CCC

InChI:

InChI=1/C10H13ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7727 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.93439	SlogP: 3.269	Reactive groups: 0

Topological Properties
Globularity: 0.103681	Sterimol/B1: 2.23405	Sterimol/B2: 3.47085	Sterimol/B3: 3.79343
Sterimol/B4: 4.2885	Sterimol/L: 13.5782

Surface and Volume Properties
Accessible surface: 392.007	Positive charged surface: 211.011	Negative charged surface: 180.996	Volume: 184
Hydrophobic surface: 332.761	Hydrophilic surface: 59.246

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.