MMsINC Database Search


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MMsINC code: MMs02216105

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(Oc2ccc(cc2OC)CC=C)=O)c(OC)cc1

InChI:

InChI=1/C18H18ClNO4/c1-4-5-12-6-8-16(17(10-12)23-3)24-18(21)20-14-11-13(19)7-9-15(14)22-2/h4,6-11H,1,5H2,2-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8863 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.70278	SlogP: 4.69657	Reactive groups: 0

Topological Properties
Globularity: 0.0903332	Sterimol/B1: 3.15545	Sterimol/B2: 4.09676	Sterimol/B3: 4.16952
Sterimol/B4: 7.84286	Sterimol/L: 16.6224

Surface and Volume Properties
Accessible surface: 624.279	Positive charged surface: 394.769	Negative charged surface: 229.51	Volume: 324.375
Hydrophobic surface: 517.926	Hydrophilic surface: 106.353

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.