MMsINC Database Search


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MMsINC code: MMs01484553

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C21H20ClNO4/c22-15-11-9-14(10-12-15)20(25)17-7-3-4-8-18(17)21(26)27-13-19(24)23-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0816 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.7022	SlogP: 3.7866	Reactive groups: 0

Topological Properties
Globularity: 0.0618435	Sterimol/B1: 2.72283	Sterimol/B2: 3.74552	Sterimol/B3: 4.5674
Sterimol/B4: 10.52	Sterimol/L: 16.3551

Surface and Volume Properties
Accessible surface: 658.414	Positive charged surface: 368.625	Negative charged surface: 289.789	Volume: 356.125
Hydrophobic surface: 567.534	Hydrophilic surface: 90.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.