MMsINC Database Search


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MMsINC code: MMs00936771

Type: Neutral
Formula: C₂₂H₂₀ClNO₅

SMILES:

Clc1cc(ccc1)CN1Cc2c3OC(=O)C(CC(OC)=O)=C(c3ccc2OC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6162 kcal/mol

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

Topological Properties
Globularity: 0.0560726	Sterimol/B1: 2.87575	Sterimol/B2: 3.92944	Sterimol/B3: 4.38931
Sterimol/B4: 7.3643	Sterimol/L: 19.6106

Surface and Volume Properties
Accessible surface: 662.468	Positive charged surface: 402.669	Negative charged surface: 259.799	Volume: 368.375
Hydrophobic surface: 548.229	Hydrophilic surface: 114.239

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.