MMsINC Database Search


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MMsINC code: MMs01557131

Type: Neutral
Formula: C₂₁H₂₄ClNO₅

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1cc(OCC)c(OCC)cc1)C

InChI:

InChI=1/C21H24ClNO5/c1-4-26-18-10-9-16(12-19(18)27-5-2)21(25)28-13-20(24)23-14(3)15-7-6-8-17(22)11-15/h6-12,14H,4-5,13H2,1-3H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.889 kcal/mol

Physical Properties
Molecular Weight: 405.878 g/mol	logS: -5.52376	SlogP: 4.2671	Reactive groups: 0

Topological Properties
Globularity: 0.024236	Sterimol/B1: 2.57243	Sterimol/B2: 3.3098	Sterimol/B3: 4.20153
Sterimol/B4: 9.28762	Sterimol/L: 20.5635

Surface and Volume Properties
Accessible surface: 737.39	Positive charged surface: 446.256	Negative charged surface: 291.134	Volume: 382.625
Hydrophobic surface: 582.729	Hydrophilic surface: 154.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.