MMsINC Database Search


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MMsINC code: MMs02110011

Type: Ionized
Formula: C₁₄H₁₆ClO₅-

SMILES:

ClCCC(OCCCCOc1ccc(cc1)C(=O)[O-])=O

InChI:

InChI=1/C14H17ClO5/c15-8-7-13(16)20-10-2-1-9-19-12-5-3-11(4-6-12)14(17)18/h3-6H,1-2,7-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5215 kcal/mol

Physical Properties
Molecular Weight: 299.73 g/mol	logS: -3.12402	SlogP: 1.3812	Reactive groups: 1

Topological Properties
Globularity: 0.0105154	Sterimol/B1: 2.38068	Sterimol/B2: 2.38981	Sterimol/B3: 2.91848
Sterimol/B4: 4.85795	Sterimol/L: 21.0702

Surface and Volume Properties
Accessible surface: 570.319	Positive charged surface: 313.628	Negative charged surface: 256.691	Volume: 271.375
Hydrophobic surface: 363.229	Hydrophilic surface: 207.09

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:

MMs02110010
KEYORGANICS-ZINC02381151