MMsINC Database Search


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MMsINC code: MMs01708990

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

OC(=O)CC1(CCCCC1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H24N2O4/c1-13(21)19-14-5-7-15(8-6-14)20-16(22)11-18(12-17(23)24)9-3-2-4-10-18/h5-8H,2-4,9-12H2,1H3,(H,19,21)(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.4 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.23193	SlogP: 3.3988	Reactive groups: 0

Topological Properties
Globularity: 0.0607115	Sterimol/B1: 3.55229	Sterimol/B2: 3.72659	Sterimol/B3: 4.06014
Sterimol/B4: 5.31385	Sterimol/L: 17.6064

Surface and Volume Properties
Accessible surface: 584.696	Positive charged surface: 395.386	Negative charged surface: 189.31	Volume: 316.5
Hydrophobic surface: 423.628	Hydrophilic surface: 161.068

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

MMs01708991
ENAMINE-ZINC06880663