MMsINC Database Search


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MMsINC code: MMs00143309

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1)C(OC1CCCCC1)=O

InChI:

InChI=1/C20H20ClNO3/c21-16-6-4-5-15(13-16)19(23)22-17-11-9-14(10-12-17)20(24)25-18-7-2-1-3-8-18/h4-6,9-13,18H,1-3,7-8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9974 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.94203	SlogP: 5.0818	Reactive groups: 0

Topological Properties
Globularity: 0.020173	Sterimol/B1: 2.74466	Sterimol/B2: 2.93604	Sterimol/B3: 3.42231
Sterimol/B4: 6.00704	Sterimol/L: 20.7353

Surface and Volume Properties
Accessible surface: 632.36	Positive charged surface: 356.809	Negative charged surface: 275.551	Volume: 336.625
Hydrophobic surface: 565.115	Hydrophilic surface: 67.245

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.