MMsINC Database Search


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MMsINC code: MMs01591925

Type: Neutral
Formula: C₁₈H₁₅ClO₅

SMILES:

Clc1cc(cc(OC)c1O)\C=C\C(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H15ClO5/c1-22-17-9-11(8-13(19)18(17)21)2-4-14(20)12-3-5-15-16(10-12)24-7-6-23-15/h2-5,8-10,21H,6-7H2,1H3/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.604 kcal/mol

Physical Properties
Molecular Weight: 346.766 g/mol	logS: -4.63583	SlogP: 3.7215	Reactive groups: 1

Topological Properties
Globularity: 0.0072045	Sterimol/B1: 2.20119	Sterimol/B2: 2.90288	Sterimol/B3: 2.91008
Sterimol/B4: 7.76114	Sterimol/L: 18.3877

Surface and Volume Properties
Accessible surface: 591.609	Positive charged surface: 355.503	Negative charged surface: 236.106	Volume: 304
Hydrophobic surface: 483.815	Hydrophilic surface: 107.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.