MMsINC Database Search


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MMsINC code: MMs01421855

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1)CCC(OC(C(=O)NC(=O)NCC)C)=O

InChI:

InChI=1/C16H22N2O5/c1-4-17-16(21)18-15(20)11(2)23-14(19)10-7-12-5-8-13(22-3)9-6-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H2,17,18,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9578 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.8159	SlogP: 1.40517	Reactive groups: 1

Topological Properties
Globularity: 0.0209417	Sterimol/B1: 3.07516	Sterimol/B2: 3.13079	Sterimol/B3: 3.25359
Sterimol/B4: 5.67441	Sterimol/L: 22.058

Surface and Volume Properties
Accessible surface: 630.007	Positive charged surface: 435.705	Negative charged surface: 194.302	Volume: 311.375
Hydrophobic surface: 445.76	Hydrophilic surface: 184.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.