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MMsINC code: MMs02204392

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.831 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -4.20977	SlogP: 0.6341	Reactive groups: 0

Topological Properties
Globularity: 0.0216614	Sterimol/B1: 2.93135	Sterimol/B2: 3.64313	Sterimol/B3: 3.96515
Sterimol/B4: 6.2017	Sterimol/L: 19.4411

Surface and Volume Properties
Accessible surface: 581.243	Positive charged surface: 362.79	Negative charged surface: 207.266	Volume: 311.25
Hydrophobic surface: 412.04	Hydrophilic surface: 169.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02204391
NANOSIN-ZINC04254959