MMsINC Database Search


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MMsINC code: MMs03921106

Type: Neutral
Formula: C₁₉H₂₂ClNO₅

SMILES:

Clc1cc(ccc1OC)CCNC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C19H22ClNO5/c1-23-15-6-5-12(9-14(15)20)7-8-21-19(22)13-10-16(24-2)18(26-4)17(11-13)25-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.827 kcal/mol

Physical Properties
Molecular Weight: 379.84 g/mol	logS: -4.29619	SlogP: 3.34687	Reactive groups: 0

Topological Properties
Globularity: 0.0374361	Sterimol/B1: 2.76887	Sterimol/B2: 4.92807	Sterimol/B3: 5.83261
Sterimol/B4: 6.6266	Sterimol/L: 20.5335

Surface and Volume Properties
Accessible surface: 674.731	Positive charged surface: 490.698	Negative charged surface: 184.033	Volume: 351.75
Hydrophobic surface: 605.396	Hydrophilic surface: 69.335

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.