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MMsINC code: MMs02204391

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O=C1N(CC(O)=O)C(=O)c2c3c1ccc(NCCCOC)c3ccc2

InChI:

InChI=1/C18H18N2O5/c1-25-9-3-8-19-14-7-6-13-16-11(14)4-2-5-12(16)17(23)20(18(13)24)10-15(21)22/h2,4-7,19H,3,8-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8346 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.94932	SlogP: 1.9688	Reactive groups: 0

Topological Properties
Globularity: 0.0207559	Sterimol/B1: 2.85029	Sterimol/B2: 3.33532	Sterimol/B3: 3.55226
Sterimol/B4: 6.5276	Sterimol/L: 19.6341

Surface and Volume Properties
Accessible surface: 581.939	Positive charged surface: 384.342	Negative charged surface: 186.525	Volume: 310.125
Hydrophobic surface: 402.962	Hydrophilic surface: 178.977

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02204392
NANOSIN-ZINC04254959