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MMsINC code: MMs03667408

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C(N\N=C(\CCC(=O)[O-])/c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H18N2O3/c1-13-6-5-9-15(12-13)18(23)20-19-16(10-11-17(21)22)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/p-1/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7973 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -4.331	SlogP: 1.65922	Reactive groups: 0

Topological Properties
Globularity: 0.0865789	Sterimol/B1: 3.37232	Sterimol/B2: 3.51283	Sterimol/B3: 4.18432
Sterimol/B4: 7.08834	Sterimol/L: 16.1961

Surface and Volume Properties
Accessible surface: 582.279	Positive charged surface: 312.939	Negative charged surface: 269.34	Volume: 303
Hydrophobic surface: 427.091	Hydrophilic surface: 155.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03667407
PUBCHEM-ZINC06302269