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MMsINC code: MMs01000010

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)CCC)ccc1

InChI:

InChI=1/C22H23ClN2O3/c1-3-12-25(16-9-7-8-15(23)13-16)20(26)14-18-17-10-5-6-11-19(17)24(4-2)21(18)22(27)28/h5-11,13H,3-4,12,14H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3896 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.20706	SlogP: 5.26487	Reactive groups: 0

Topological Properties
Globularity: 0.215102	Sterimol/B1: 2.2655	Sterimol/B2: 2.55985	Sterimol/B3: 7.88851
Sterimol/B4: 8.16145	Sterimol/L: 15.6208

Surface and Volume Properties
Accessible surface: 649.922	Positive charged surface: 371.939	Negative charged surface: 274.952	Volume: 380.25
Hydrophobic surface: 524.168	Hydrophilic surface: 125.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01000011
CHEMDIV-ZINC06720684