MMsINC Database Search


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MMsINC code: MMs01092222

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N/c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C18H18N2O4/c21-17-6-3-14(11-16(17)18(22)23)19-12-13-1-4-15(5-2-13)20-7-9-24-10-8-20/h1-6,11-12,21H,7-10H2,(H,22,23)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.876 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.13596	SlogP: 2.6776	Reactive groups: 0

Topological Properties
Globularity: 0.097045	Sterimol/B1: 3.44094	Sterimol/B2: 4.7657	Sterimol/B3: 4.80668
Sterimol/B4: 5.60255	Sterimol/L: 14.8462

Surface and Volume Properties
Accessible surface: 547.434	Positive charged surface: 387.625	Negative charged surface: 159.809	Volume: 302.5
Hydrophobic surface: 355.16	Hydrophilic surface: 192.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01092223
CHEMSTAR-ZINC04062892