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MMsINC code: MMs01000018

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(N(C(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1305 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.83855	SlogP: 4.79309	Reactive groups: 0

Topological Properties
Globularity: 0.119386	Sterimol/B1: 4.05154	Sterimol/B2: 4.11595	Sterimol/B3: 4.3338
Sterimol/B4: 7.54931	Sterimol/L: 15.5522

Surface and Volume Properties
Accessible surface: 620.065	Positive charged surface: 353.133	Negative charged surface: 263.661	Volume: 362.5
Hydrophobic surface: 512.772	Hydrophilic surface: 107.293

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

MMs01000019
CHEMDIV-ZINC06720688