MMsINC Database Search


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MMsINC code: MMs00936772

Type: Neutral
Formula: C₂₂H₂₀ClNO₅

SMILES:

Clc1ccccc1CN1Cc2c3OC(=O)C(CC(OC)=O)=C(c3ccc2OC1)C

InChI:

InChI=1/C22H20ClNO5/c1-13-15-7-8-19-17(21(15)29-22(26)16(13)9-20(25)27-2)11-24(12-28-19)10-14-5-3-4-6-18(14)23/h3-8H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3322 kcal/mol

Physical Properties
Molecular Weight: 413.857 g/mol	logS: -5.67944	SlogP: 4.4805	Reactive groups: 1

Topological Properties
Globularity: 0.0588934	Sterimol/B1: 2.8674	Sterimol/B2: 3.39597	Sterimol/B3: 4.35039
Sterimol/B4: 6.99967	Sterimol/L: 19.6117

Surface and Volume Properties
Accessible surface: 651.946	Positive charged surface: 402.651	Negative charged surface: 249.295	Volume: 368.875
Hydrophobic surface: 541.802	Hydrophilic surface: 110.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.