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MMsINC code: MMs00946619

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccccc1CNC(=O)CCC=1C(Oc2c(ccc(O)c2C)C=1C)=O

InChI:

InChI=1/C21H20ClNO4/c1-12-15-7-9-18(24)13(2)20(15)27-21(26)16(12)8-10-19(25)23-11-14-5-3-4-6-17(14)22/h3-7,9,24H,8,10-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8956 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.34811	SlogP: 4.40952	Reactive groups: 0

Topological Properties
Globularity: 0.0656517	Sterimol/B1: 2.16848	Sterimol/B2: 3.55857	Sterimol/B3: 4.7294
Sterimol/B4: 6.87668	Sterimol/L: 19.2723

Surface and Volume Properties
Accessible surface: 643.662	Positive charged surface: 353.799	Negative charged surface: 289.863	Volume: 353
Hydrophobic surface: 507.376	Hydrophilic surface: 136.286

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: no related molecules available.