MMsINC Database Search


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MMsINC code: MMs01660303

Type: Ionized
Formula: C₂₀H₁₅N₂O₄-

SMILES:

O(C)c1ccccc1\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(=O)[O-])C2=O

InChI:

InChI=1/C20H16N2O4/c1-26-17-5-3-2-4-12(17)10-13-8-9-22-18(13)21-16-11-14(20(24)25)6-7-15(16)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0878 kcal/mol

Physical Properties
Molecular Weight: 347.35 g/mol	logS: -4.67976	SlogP: 2.0318	Reactive groups: 0

Topological Properties
Globularity: 0.092085	Sterimol/B1: 2.1628	Sterimol/B2: 3.51418	Sterimol/B3: 6.11934
Sterimol/B4: 6.44068	Sterimol/L: 17.4393

Surface and Volume Properties
Accessible surface: 592.063	Positive charged surface: 355.231	Negative charged surface: 236.832	Volume: 320
Hydrophobic surface: 444.755	Hydrophilic surface: 147.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01660302
ENAMINE-ZINC06259348