MMsINC Database Search


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MMsINC code: MMs00808736

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N/OC(=O)c1ccccc1C)/N

InChI:

InChI=1/C17H18N2O4/c1-11-6-4-5-7-13(11)17(20)23-19-16(18)12-8-9-14(21-2)15(10-12)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)=136.442 kcal/mol

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

Topological Properties
Globularity: 0.00608193	Sterimol/B1: 2.29174	Sterimol/B2: 2.3326	Sterimol/B3: 2.59016
Sterimol/B4: 7.26345	Sterimol/L: 17.5831

Surface and Volume Properties
Accessible surface: 579.587	Positive charged surface: 396.25	Negative charged surface: 183.337	Volume: 298.375
Hydrophobic surface: 472.673	Hydrophilic surface: 106.914

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.