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MMsINC code: MMs03476904

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(OCC)=O

InChI:

InChI=1/C18H18N2O5/c1-2-24-18(23)20-15(21)10-25-17(22)16-11-6-3-4-8-13(11)19-14-9-5-7-12(14)16/h3-4,6,8H,2,5,7,9-10H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1844 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.89265	SlogP: 2.15294	Reactive groups: 0

Topological Properties
Globularity: 0.0443365	Sterimol/B1: 3.03559	Sterimol/B2: 4.3428	Sterimol/B3: 5.83534
Sterimol/B4: 6.12062	Sterimol/L: 18.1089

Surface and Volume Properties
Accessible surface: 613.799	Positive charged surface: 392.276	Negative charged surface: 216.213	Volume: 313.375
Hydrophobic surface: 441.137	Hydrophilic surface: 172.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.