MMsINC Database Search


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MMsINC code: MMs00353409

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₅

SMILES:

ClCCOC(=O)CCNC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C19H27ClN2O5/c1-19(2,3)27-18(25)22-15(13-14-7-5-4-6-8-14)17(24)21-11-9-16(23)26-12-10-20/h4-8,15H,9-13H2,1-3H3,(H,21,24)(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4205 kcal/mol

Physical Properties
Molecular Weight: 398.887 g/mol	logS: -3.87887	SlogP: 2.41067	Reactive groups: 1

Topological Properties
Globularity: 0.0389136	Sterimol/B1: 1.969	Sterimol/B2: 3.25154	Sterimol/B3: 5.28267
Sterimol/B4: 7.41945	Sterimol/L: 20.2475

Surface and Volume Properties
Accessible surface: 686.06	Positive charged surface: 438.883	Negative charged surface: 247.176	Volume: 374
Hydrophobic surface: 464.906	Hydrophilic surface: 221.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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.