MMsINC Database Search


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MMsINC code: MMs02880731

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(OC)=O

InChI:

InChI=1/C16H20N2O5/c1-22-14(19)10-17-15(20)13-8-5-9-18(13)16(21)23-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8584 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.63496	SlogP: 1.3432	Reactive groups: 1

Topological Properties
Globularity: 0.0469835	Sterimol/B1: 2.25208	Sterimol/B2: 3.45166	Sterimol/B3: 3.85908
Sterimol/B4: 7.62063	Sterimol/L: 19.3507

Surface and Volume Properties
Accessible surface: 611.762	Positive charged surface: 428.846	Negative charged surface: 182.917	Volume: 301.75
Hydrophobic surface: 493.817	Hydrophilic surface: 117.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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.