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MMsINC code: MMs03385663

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

OC=1CCC(=O)C=1C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])=C

InChI:

InChI=1/C18H18N2O4/c1-10(17-15(21)6-7-16(17)22)20-14(18(23)24)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,9,14,19-21H,1,6-8H2,(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9795 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -2.72834	SlogP: 1.10717	Reactive groups: 1

Topological Properties
Globularity: 0.176518	Sterimol/B1: 2.10049	Sterimol/B2: 5.5272	Sterimol/B3: 5.95249
Sterimol/B4: 6.59175	Sterimol/L: 12.9018

Surface and Volume Properties
Accessible surface: 538.265	Positive charged surface: 310.861	Negative charged surface: 224.095	Volume: 301.75
Hydrophobic surface: 328.884	Hydrophilic surface: 209.381

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03385662
PUBCHEM-ZINC05789263