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MMsINC code: MMs02110010

Type: Neutral
Formula: C₁₄H₁₇ClO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3237 kcal/mol

Physical Properties
Molecular Weight: 300.738 g/mol	logS: -2.86357	SlogP: 2.7159	Reactive groups: 1

Topological Properties
Globularity: 0.00988504	Sterimol/B1: 2.37469	Sterimol/B2: 2.37675	Sterimol/B3: 3.00452
Sterimol/B4: 4.97416	Sterimol/L: 21.0301

Surface and Volume Properties
Accessible surface: 572.822	Positive charged surface: 340.112	Negative charged surface: 232.71	Volume: 272
Hydrophobic surface: 360.924	Hydrophilic surface: 211.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02110011
KEYORGANICS-ZINC02381151