MMsINC Database Search


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MMsINC code: MMs01546948

Type: Neutral
Formula: C₂₁H₂₄ClNO₅

SMILES:

Clc1cc(cc(C)c1NC(=O)COC(=O)c1cc(OC)c(OCCC)cc1)C

InChI:

InChI=1/C21H24ClNO5/c1-5-8-27-17-7-6-15(11-18(17)26-4)21(25)28-12-19(24)23-20-14(3)9-13(2)10-16(20)22/h6-7,9-11H,5,8,12H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.319 kcal/mol

Physical Properties
Molecular Weight: 405.878 g/mol	logS: -5.76146	SlogP: 4.54974	Reactive groups: 0

Topological Properties
Globularity: 0.0389525	Sterimol/B1: 1.969	Sterimol/B2: 4.32441	Sterimol/B3: 5.15405
Sterimol/B4: 9.56654	Sterimol/L: 20.5258

Surface and Volume Properties
Accessible surface: 726.84	Positive charged surface: 461.28	Negative charged surface: 265.56	Volume: 381.125
Hydrophobic surface: 613.055	Hydrophilic surface: 113.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.