MMsINC Database Search


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MMsINC code: MMs00137024

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1c(ccc1C)C(=O)NC1CCC(NC(=O)c2oc(cc2)C)CC1

InChI:

InChI=1/C18H22N2O4/c1-11-3-9-15(23-11)17(21)19-13-5-7-14(8-6-13)20-18(22)16-10-4-12(2)24-16/h3-4,9-10,13-14H,5-8H2,1-2H3,(H,19,21)(H,20,22)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8821 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -4.55732	SlogP: 2.96044	Reactive groups: 0

Topological Properties
Globularity: 0.0747776	Sterimol/B1: 2.87523	Sterimol/B2: 3.55693	Sterimol/B3: 3.71914
Sterimol/B4: 8.33306	Sterimol/L: 16.4674

Surface and Volume Properties
Accessible surface: 620.163	Positive charged surface: 386.245	Negative charged surface: 233.917	Volume: 321
Hydrophobic surface: 528.131	Hydrophilic surface: 92.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.