MMsINC Database Search


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MMsINC code: MMs00196568

Type: Neutral
Formula: C₂₁H₃₂N₂O₆

SMILES:

O1CCN(CCOCCOCC1)C(=O)C(NC(OCc1ccccc1)=O)C(C)C

InChI:

InChI=1/C21H32N2O6/c1-17(2)19(22-21(25)29-16-18-6-4-3-5-7-18)20(24)23-8-10-26-12-14-28-15-13-27-11-9-23/h3-7,17,19H,8-16H2,1-2H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.814 kcal/mol

Physical Properties
Molecular Weight: 408.495 g/mol	logS: -2.98192	SlogP: 2.0958	Reactive groups: 0

Topological Properties
Globularity: 0.138329	Sterimol/B1: 2.92469	Sterimol/B2: 4.14885	Sterimol/B3: 5.39959
Sterimol/B4: 9.49282	Sterimol/L: 16.1921

Surface and Volume Properties
Accessible surface: 682.005	Positive charged surface: 497.113	Negative charged surface: 184.892	Volume: 400.625
Hydrophobic surface: 561.235	Hydrophilic surface: 120.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.