MMsINC Database Search


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MMsINC code: MMs01698364

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C23H20ClNO3/c24-20-13-11-17(12-14-20)15-22(27)28-16-21(26)25-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,23H,15-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6128 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.27074	SlogP: 4.42697	Reactive groups: 1

Topological Properties
Globularity: 0.0657745	Sterimol/B1: 2.47082	Sterimol/B2: 3.50567	Sterimol/B3: 4.21594
Sterimol/B4: 8.99415	Sterimol/L: 19.5541

Surface and Volume Properties
Accessible surface: 704.809	Positive charged surface: 364.278	Negative charged surface: 340.53	Volume: 375.125
Hydrophobic surface: 630.048	Hydrophilic surface: 74.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.