MMsINC Database Search


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MMsINC code: MMs02701384

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)NC(C(C)C)C(OC)=O)cc1)CC

InChI:

InChI=1/C16H22N2O5/c1-5-23-14(19)11-6-8-12(9-7-11)17-16(21)18-13(10(2)3)15(20)22-4/h6-10,13H,5H2,1-4H3,(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0242 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.27605	SlogP: 2.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0447507	Sterimol/B1: 3.17459	Sterimol/B2: 4.06121	Sterimol/B3: 4.34149
Sterimol/B4: 4.5396	Sterimol/L: 20.3887

Surface and Volume Properties
Accessible surface: 603.341	Positive charged surface: 426.175	Negative charged surface: 177.166	Volume: 309.125
Hydrophobic surface: 428.932	Hydrophilic surface: 174.409

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.