MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02488099

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(C(O)=O)c(N(N=O)c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C17H18N2O4/c1-10-7-11(2)16(12(3)8-10)19(18-22)15-6-5-13(23-4)9-14(15)17(20)21/h5-9H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.633 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.25319	SlogP: 4.13816	Reactive groups: 0

Topological Properties
Globularity: 0.189059	Sterimol/B1: 2.28163	Sterimol/B2: 3.32695	Sterimol/B3: 5.94176
Sterimol/B4: 6.76104	Sterimol/L: 14.5165

Surface and Volume Properties
Accessible surface: 525.751	Positive charged surface: 318.399	Negative charged surface: 207.351	Volume: 293.25
Hydrophobic surface: 453.986	Hydrophilic surface: 71.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02488100
NCID-ZINC05707252