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MMsINC code: MMs03128899

Type: Neutral
Formula: C₁₅H₁₇ClO₂

SMILES:

Clc1ccc(cc1)CC/1CCCC\C\1=C/C(O)=O

InChI:

InChI=1/C15H17ClO2/c16-14-7-5-11(6-8-14)9-12-3-1-2-4-13(12)10-15(17)18/h5-8,10,12H,1-4,9H2,(H,17,18)/b13-10+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3183 kcal/mol

Physical Properties
Molecular Weight: 264.752 g/mol	logS: -4.9387	SlogP: 4.08367	Reactive groups: 0

Topological Properties
Globularity: 0.113557	Sterimol/B1: 2.37737	Sterimol/B2: 4.65768	Sterimol/B3: 4.76729
Sterimol/B4: 4.96172	Sterimol/L: 14.6295

Surface and Volume Properties
Accessible surface: 483.893	Positive charged surface: 273.523	Negative charged surface: 210.371	Volume: 254
Hydrophobic surface: 389.119	Hydrophilic surface: 94.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03128900
PUBCHEM-ZINC04529018