MMsINC Database Search


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MMsINC code: MMs00805900

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H24N2O4/c21-16(7-4-8-17(22)23)19-15-11-9-13(10-12-15)18(24)20-14-5-2-1-3-6-14/h9-12,14H,1-8H2,(H,19,21)(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6396 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.16569	SlogP: 2.9425	Reactive groups: 0

Topological Properties
Globularity: 0.0230564	Sterimol/B1: 2.097	Sterimol/B2: 3.32098	Sterimol/B3: 4.51133
Sterimol/B4: 4.64679	Sterimol/L: 21.7859

Surface and Volume Properties
Accessible surface: 624.823	Positive charged surface: 425.299	Negative charged surface: 199.525	Volume: 321.5
Hydrophobic surface: 448.918	Hydrophilic surface: 175.905

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

MMs00805901
CHEMBRIDGE-ZINC04867550