MMsINC Database Search


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MMsINC code: MMs01625661

Type: Neutral
Formula: C₁₉H₁₈ClNO₅

SMILES:

Clc1cc(ccc1)\C=C\C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C19H18ClNO5/c1-24-16-10-14(19(23)26-3)15(11-17(16)25-2)21-18(22)8-7-12-5-4-6-13(20)9-12/h4-11H,1-3H3,(H,21,22)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.323 kcal/mol

Physical Properties
Molecular Weight: 375.808 g/mol	logS: -5.07747	SlogP: 3.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0220659	Sterimol/B1: 2.65879	Sterimol/B2: 3.87312	Sterimol/B3: 6.19315
Sterimol/B4: 7.05608	Sterimol/L: 18.6461

Surface and Volume Properties
Accessible surface: 648.453	Positive charged surface: 417.238	Negative charged surface: 231.215	Volume: 340.5
Hydrophobic surface: 567.597	Hydrophilic surface: 80.856

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.