MMsINC Database Search


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MMsINC code: MMs00635109

Type: Neutral
Formula: C₁₈H₁₇ClO₅

SMILES:

Clc1cc(C(OCc2ccc(cc2)C(OC(C)C)=O)=O)c(O)cc1

InChI:

InChI=1/C18H17ClO5/c1-11(2)24-17(21)13-5-3-12(4-6-13)10-23-18(22)15-9-14(19)7-8-16(15)20/h3-9,11,20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7241 kcal/mol

Physical Properties
Molecular Weight: 348.782 g/mol	logS: -4.943	SlogP: 4.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0438261	Sterimol/B1: 2.36312	Sterimol/B2: 4.27704	Sterimol/B3: 5.25946
Sterimol/B4: 6.00893	Sterimol/L: 18.9176

Surface and Volume Properties
Accessible surface: 631.092	Positive charged surface: 345.519	Negative charged surface: 285.573	Volume: 316.125
Hydrophobic surface: 477.382	Hydrophilic surface: 153.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.