MMsINC Database Search


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MMsINC code: MMs02234781

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6428 kcal/mol

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

Topological Properties
Globularity: 0.0604624	Sterimol/B1: 3.24719	Sterimol/B2: 3.92119	Sterimol/B3: 5.39288
Sterimol/B4: 6.10317	Sterimol/L: 17.3891

Surface and Volume Properties
Accessible surface: 608.3	Positive charged surface: 416.969	Negative charged surface: 191.331	Volume: 325.25
Hydrophobic surface: 484.703	Hydrophilic surface: 123.597

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

MMs02234782
NCID-ZINC01576172