MMsINC Database Search


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MMsINC code: MMs00098765

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O1CCCC1CNC(=O)\C(=C/c1cc(OC)c(OC)c(OC)c1)\C#N

InChI:

InChI=1/C18H22N2O5/c1-22-15-8-12(9-16(23-2)17(15)24-3)7-13(10-19)18(21)20-11-14-5-4-6-25-14/h7-9,14H,4-6,11H2,1-3H3,(H,20,21)/b13-7-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.137 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.26995	SlogP: 1.91458	Reactive groups: 0

Topological Properties
Globularity: 0.0784073	Sterimol/B1: 2.5429	Sterimol/B2: 2.93739	Sterimol/B3: 5.15559
Sterimol/B4: 8.70597	Sterimol/L: 16.6349

Surface and Volume Properties
Accessible surface: 626.324	Positive charged surface: 493.715	Negative charged surface: 132.609	Volume: 333.375
Hydrophobic surface: 499.338	Hydrophilic surface: 126.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.