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MMsINC code: MMs03385660

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6384 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.46789	SlogP: 2.44187	Reactive groups: 1

Topological Properties
Globularity: 0.189257	Sterimol/B1: 2.61469	Sterimol/B2: 5.19706	Sterimol/B3: 5.79802
Sterimol/B4: 6.28975	Sterimol/L: 14.3266

Surface and Volume Properties
Accessible surface: 558.352	Positive charged surface: 331.672	Negative charged surface: 222.897	Volume: 303.5
Hydrophobic surface: 335.792	Hydrophilic surface: 222.56

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03385661
PUBCHEM-ZINC05789262