MMsINC Database Search


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MMsINC code: MMs02286598

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

Oc1cc(ccc1O)CCNC(=O)\C(=C/c1cc(O)c(O)cc1)\C#N

InChI:

InChI=1/C18H16N2O5/c19-10-13(7-12-2-4-15(22)17(24)9-12)18(25)20-6-5-11-1-3-14(21)16(23)8-11/h1-4,7-9,21-24H,5-6H2,(H,20,25)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3902 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -2.80536	SlogP: 1.77485	Reactive groups: 0

Topological Properties
Globularity: 0.0295091	Sterimol/B1: 2.69482	Sterimol/B2: 3.31383	Sterimol/B3: 4.76839
Sterimol/B4: 4.99645	Sterimol/L: 20.1516

Surface and Volume Properties
Accessible surface: 603.561	Positive charged surface: 355.169	Negative charged surface: 248.392	Volume: 309.75
Hydrophobic surface: 316.176	Hydrophilic surface: 287.385

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: no related molecules available.