MMsINC Database Search


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MMsINC code: MMs00683477

Type: Neutral
Formula: C₂₂H₂₂ClNO₅

SMILES:

Clc1ccc(OCC(Oc2cc3c(n(CC)c(C)c3C(OCC)=O)cc2)=O)cc1

InChI:

InChI=1/C22H22ClNO5/c1-4-24-14(3)21(22(26)27-5-2)18-12-17(10-11-19(18)24)29-20(25)13-28-16-8-6-15(23)7-9-16/h6-12H,4-5,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8132 kcal/mol

Physical Properties
Molecular Weight: 415.873 g/mol	logS: -5.8435	SlogP: 5.05052	Reactive groups: 0

Topological Properties
Globularity: 0.0540002	Sterimol/B1: 2.52544	Sterimol/B2: 2.80091	Sterimol/B3: 4.81555
Sterimol/B4: 10.3197	Sterimol/L: 20.0464

Surface and Volume Properties
Accessible surface: 725.055	Positive charged surface: 401.947	Negative charged surface: 317.956	Volume: 386.375
Hydrophobic surface: 596.625	Hydrophilic surface: 128.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.