MMsINC Database Search


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MMsINC code: MMs00476302

Type: Tautomer
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC=1CCC(=O)C=1/C(=N/C(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,6-8H2,1H3,(H,23,24)/b20-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.717 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -2.57265	SlogP: 2.79947	Reactive groups: 1

Topological Properties
Globularity: 0.29847	Sterimol/B1: 2.39964	Sterimol/B2: 3.30251	Sterimol/B3: 5.73916
Sterimol/B4: 7.9091	Sterimol/L: 11.8387

Surface and Volume Properties
Accessible surface: 523.18	Positive charged surface: 325.545	Negative charged surface: 195.335	Volume: 305.5
Hydrophobic surface: 330.031	Hydrophilic surface: 193.149

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

search links for this molecule:

Parent related molecule:

MMs00476300
AURORAFEINCHEMIE-ZINC05631483