MMsINC Database Search


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MMsINC code: MMs02234783

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C18H22N2O5/c21-16(19-10-5-9-15(19)17(22)23)14-8-4-11-20(14)18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,22,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6378 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -2.66902	SlogP: 2.1296	Reactive groups: 0

Topological Properties
Globularity: 0.0605122	Sterimol/B1: 3.23264	Sterimol/B2: 3.92339	Sterimol/B3: 5.38646
Sterimol/B4: 6.10262	Sterimol/L: 17.3769

Surface and Volume Properties
Accessible surface: 615.317	Positive charged surface: 421.959	Negative charged surface: 193.358	Volume: 325.5
Hydrophobic surface: 491.096	Hydrophilic surface: 124.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02234784
NCID-ZINC01576173