MMsINC Database Search


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MMsINC code: MMs01215998

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N(C(C)C)CC(=O)c1c(C)c(n(C)c1C)C(OCC)=O

InChI:

InChI=1/C22H27ClN2O4/c1-7-29-22(28)20-14(4)19(15(5)24(20)6)18(26)12-25(13(2)3)21(27)16-9-8-10-17(23)11-16/h8-11,13H,7,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=301.944 kcal/mol

Physical Properties
Molecular Weight: 418.921 g/mol	logS: -4.58593	SlogP: 4.56474	Reactive groups: 0

Topological Properties
Globularity: 0.0310614	Sterimol/B1: 2.81115	Sterimol/B2: 4.21923	Sterimol/B3: 4.42531
Sterimol/B4: 5.17648	Sterimol/L: 20.5789

Surface and Volume Properties
Accessible surface: 672.999	Positive charged surface: 400.528	Negative charged surface: 272.471	Volume: 396.125
Hydrophobic surface: 532.449	Hydrophilic surface: 140.55

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.