MMsINC Database Search


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MMsINC code: MMs00768205

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(O\N=C(\N)/c1cc(ccc1)C)=O

InChI:

InChI=1/C17H18N2O4/c1-11-5-4-6-12(7-11)16(18)19-23-17(20)13-8-14(21-2)10-15(9-13)22-3/h4-10H,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.119 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.50291	SlogP: 2.48952	Reactive groups: 0

Topological Properties
Globularity: 0.00460214	Sterimol/B1: 2.37775	Sterimol/B2: 2.51238	Sterimol/B3: 4.0728
Sterimol/B4: 5.78685	Sterimol/L: 18.6146

Surface and Volume Properties
Accessible surface: 584.297	Positive charged surface: 388.746	Negative charged surface: 195.551	Volume: 300.625
Hydrophobic surface: 461.963	Hydrophilic surface: 122.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.