MMsINC Database Search


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MMsINC code: MMs02863333

Type: Ionized
Formula: C₁₃H₁₆ClO₃-

SMILES:

Clc1ccc(OC(CCCCC)C(=O)[O-])cc1

InChI:

InChI=1/C13H17ClO3/c1-2-3-4-5-12(13(15)16)17-11-8-6-10(14)7-9-11/h6-9,12H,2-5H2,1H3,(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.588 kcal/mol

Physical Properties
Molecular Weight: 255.721 g/mol	logS: -4.50048	SlogP: 2.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0699164	Sterimol/B1: 3.08007	Sterimol/B2: 3.22655	Sterimol/B3: 3.69661
Sterimol/B4: 6.29965	Sterimol/L: 15.6372

Surface and Volume Properties
Accessible surface: 497.076	Positive charged surface: 266.731	Negative charged surface: 230.345	Volume: 244.25
Hydrophobic surface: 395.999	Hydrophilic surface: 101.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02863332
PUBCHEM-ZINC02041969