MMsINC Database Search


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MMsINC code: MMs01538489

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccc(OC(C)C)cc1)C

InChI:

InChI=1/C20H22ClNO4/c1-13(2)26-18-9-7-15(8-10-18)20(24)25-12-19(23)22-14(3)16-5-4-6-17(21)11-16/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8741 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.47338	SlogP: 4.2569	Reactive groups: 0

Topological Properties
Globularity: 0.028726	Sterimol/B1: 2.99126	Sterimol/B2: 4.42239	Sterimol/B3: 4.45858
Sterimol/B4: 4.59318	Sterimol/L: 21.6058

Surface and Volume Properties
Accessible surface: 683.065	Positive charged surface: 378.846	Negative charged surface: 304.218	Volume: 356.375
Hydrophobic surface: 541.375	Hydrophilic surface: 141.69

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.