MMsINC Database Search


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MMsINC code: MMs01317457

Type: Neutral
Formula: C₁₈H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H15ClO5/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,20H,11H2,1H3/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4631 kcal/mol

Physical Properties
Molecular Weight: 346.766 g/mol	logS: -4.7944	SlogP: 3.4935	Reactive groups: 0

Topological Properties
Globularity: 0.00344467	Sterimol/B1: 1.97391	Sterimol/B2: 2.36603	Sterimol/B3: 2.40284
Sterimol/B4: 6.91833	Sterimol/L: 20.7383

Surface and Volume Properties
Accessible surface: 618.864	Positive charged surface: 323.126	Negative charged surface: 295.737	Volume: 313.875
Hydrophobic surface: 478.928	Hydrophilic surface: 139.936

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