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MMsINC code: MMs02274063

Type: Neutral
Formula: C₁₄H₁₇ClO₃

SMILES:

Clc1cc(C2CCCCC2)c(OCC(O)=O)cc1

InChI:

InChI=1/C14H17ClO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5271 kcal/mol

Physical Properties
Molecular Weight: 268.74 g/mol	logS: -4.79992	SlogP: 3.8511	Reactive groups: 0

Topological Properties
Globularity: 0.122554	Sterimol/B1: 3.62306	Sterimol/B2: 3.62528	Sterimol/B3: 4.02774
Sterimol/B4: 8.12899	Sterimol/L: 12.4865

Surface and Volume Properties
Accessible surface: 491.803	Positive charged surface: 297.703	Negative charged surface: 194.1	Volume: 247.375
Hydrophobic surface: 387.759	Hydrophilic surface: 104.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02274064
NCID-ZINC01628222