MMsINC Database Search


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MMsINC code: MMs03807506

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(C(=O)C2CCCC2)c(OCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C20H20ClNO3/c21-15-10-11-18(17(12-15)20(24)14-6-4-5-7-14)25-13-19(23)22-16-8-2-1-3-9-16/h1-3,8-12,14H,4-7,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.517 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.81019	SlogP: 4.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0335908	Sterimol/B1: 2.94866	Sterimol/B2: 3.33992	Sterimol/B3: 3.84476
Sterimol/B4: 8.64381	Sterimol/L: 17.2603

Surface and Volume Properties
Accessible surface: 621.773	Positive charged surface: 364.333	Negative charged surface: 257.441	Volume: 337.75
Hydrophobic surface: 558.561	Hydrophilic surface: 63.212

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.