MMsINC Database Search


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MMsINC code: MMs00539113

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccccc1C(NC(=O)c1ccc(OCC)cc1)CC(OCC)=O

InChI:

InChI=1/C20H22ClNO4/c1-3-25-15-11-9-14(10-12-15)20(24)22-18(13-19(23)26-4-2)16-7-5-6-8-17(16)21/h5-12,18H,3-4,13H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.877 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.02809	SlogP: 4.2585	Reactive groups: 1

Topological Properties
Globularity: 0.0864445	Sterimol/B1: 2.84461	Sterimol/B2: 5.06026	Sterimol/B3: 7.09637
Sterimol/B4: 7.61602	Sterimol/L: 16.3762

Surface and Volume Properties
Accessible surface: 667.292	Positive charged surface: 388.152	Negative charged surface: 279.141	Volume: 358.125
Hydrophobic surface: 557.338	Hydrophilic surface: 109.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.