MMsINC Database Search


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MMsINC code: MMs02348335

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC1(CCCC1)C(O)=O

InChI:

InChI=1/C16H20N2O5/c19-13(18-16(14(20)21)8-4-5-9-16)10-17-15(22)23-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,22)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2838 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.73216	SlogP: 1.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0593282	Sterimol/B1: 2.40318	Sterimol/B2: 4.09452	Sterimol/B3: 4.3838
Sterimol/B4: 5.22014	Sterimol/L: 18.3669

Surface and Volume Properties
Accessible surface: 590.672	Positive charged surface: 384.9	Negative charged surface: 205.772	Volume: 297.5
Hydrophobic surface: 414.548	Hydrophilic surface: 176.124

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02348336
NCID-ZINC01724333