MMsINC Database Search


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MMsINC code: MMs02880344

Type: Neutral
Formula: C₁₃H₁₇ClO₂

SMILES:

Clc1cc(C(=O)CCCCC)c(O)cc1C

InChI:

InChI=1/C13H17ClO2/c1-3-4-5-6-12(15)10-8-11(14)9(2)7-13(10)16/h7-8,16H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4076 kcal/mol

Physical Properties
Molecular Weight: 240.73 g/mol	logS: -3.97739	SlogP: 4.11702	Reactive groups: 0

Topological Properties
Globularity: 0.0195973	Sterimol/B1: 2.40661	Sterimol/B2: 2.54405	Sterimol/B3: 4.35997
Sterimol/B4: 5.1984	Sterimol/L: 16.102

Surface and Volume Properties
Accessible surface: 478.95	Positive charged surface: 295.419	Negative charged surface: 183.531	Volume: 237
Hydrophobic surface: 388.324	Hydrophilic surface: 90.626

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.