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MMsINC code: MMs00999998

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

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

InChI:

InChI=1/C21H21ClN2O3/c1-3-23(15-9-7-8-14(22)12-15)19(25)13-17-16-10-5-6-11-18(16)24(4-2)20(17)21(26)27/h5-12H,3-4,13H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9026 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.00529	SlogP: 4.87477	Reactive groups: 0

Topological Properties
Globularity: 0.164952	Sterimol/B1: 4.07567	Sterimol/B2: 4.75216	Sterimol/B3: 5.23906
Sterimol/B4: 7.58325	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 632.77	Positive charged surface: 347.785	Negative charged surface: 281.02	Volume: 360.75
Hydrophobic surface: 499.38	Hydrophilic surface: 133.39

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00999999
CHEMDIV-ZINC06720678