MMsINC Database Search


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MMsINC code: MMs03374229

Type: Ionized
Formula: C₁₃H₁₄ClO₄-

SMILES:

Clc1cc(ccc1OC(C)C)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C13H15ClO4/c1-8(2)18-12-5-3-9(7-10(12)14)11(15)4-6-13(16)17/h3,5,7-8H,4,6H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0096 kcal/mol

Physical Properties
Molecular Weight: 269.704 g/mol	logS: -3.14901	SlogP: 1.84	Reactive groups: 0

Topological Properties
Globularity: 0.0322636	Sterimol/B1: 2.32285	Sterimol/B2: 4.016	Sterimol/B3: 4.11008
Sterimol/B4: 4.75275	Sterimol/L: 16.56

Surface and Volume Properties
Accessible surface: 501.84	Positive charged surface: 263.029	Negative charged surface: 238.811	Volume: 246.75
Hydrophobic surface: 333.15	Hydrophilic surface: 168.69

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

search links for this molecule:

Parent related molecule:

MMs03374228
PUBCHEM-ZINC05761000