MMsINC Database Search


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MMsINC code: MMs02548636

Type: Ionized
Formula: C₁₁H₉ClFO₃-

SMILES:

Clc1ccc(cc1F)C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C11H10ClFO3/c12-8-5-4-7(6-9(8)13)10(14)2-1-3-11(15)16/h4-6H,1-3H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3509 kcal/mol

Physical Properties
Molecular Weight: 243.641 g/mol	logS: -2.94096	SlogP: 1.582	Reactive groups: 0

Topological Properties
Globularity: 0.0174785	Sterimol/B1: 2.37906	Sterimol/B2: 2.37921	Sterimol/B3: 2.55053
Sterimol/B4: 5.51613	Sterimol/L: 15.5063

Surface and Volume Properties
Accessible surface: 430.909	Positive charged surface: 185.113	Negative charged surface: 245.796	Volume: 205
Hydrophobic surface: 301.319	Hydrophilic surface: 129.59

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02548635
OAKWOOD-ZINC04242547