MMsINC Database Search


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MMsINC code: MMs03168181

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(CCC)C(OC)=O

InChI:

InChI=1/C16H22N2O5/c1-3-7-13(15(20)22-2)18-14(19)10-17-16(21)23-11-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H,17,21)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0758 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.23277	SlogP: 1.6371	Reactive groups: 0

Topological Properties
Globularity: 0.0395242	Sterimol/B1: 2.50983	Sterimol/B2: 3.30474	Sterimol/B3: 4.05519
Sterimol/B4: 8.64705	Sterimol/L: 18.72

Surface and Volume Properties
Accessible surface: 634.067	Positive charged surface: 436.235	Negative charged surface: 197.832	Volume: 312.625
Hydrophobic surface: 467.171	Hydrophilic surface: 166.896

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.