MMsINC Database Search


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MMsINC code: MMs01214971

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CCC

InChI:

InChI=1/C22H27ClN2O4/c1-7-11-25(21(27)16-9-8-10-17(23)12-16)15(4)20(26)18-13(2)19(22(28)29-6)24(5)14(18)3/h8-10,12,15H,7,11H2,1-6H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.232 kcal/mol

Physical Properties
Molecular Weight: 418.921 g/mol	logS: -4.46049	SlogP: 4.56474	Reactive groups: 0

Topological Properties
Globularity: 0.0996627	Sterimol/B1: 2.13468	Sterimol/B2: 3.44143	Sterimol/B3: 4.87234
Sterimol/B4: 10.7511	Sterimol/L: 15.8824

Surface and Volume Properties
Accessible surface: 662.586	Positive charged surface: 397.023	Negative charged surface: 265.563	Volume: 399.5
Hydrophobic surface: 537.697	Hydrophilic surface: 124.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.