MMsINC Database Search


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MMsINC code: MMs01461427

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)\C=N\NC(OC)=O

InChI:

InChI=1/C17H18N2O4/c1-21-15-9-8-14(11-18-19-17(20)22-2)10-16(15)23-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9804 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.71573	SlogP: 3.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0333484	Sterimol/B1: 2.21113	Sterimol/B2: 3.61582	Sterimol/B3: 3.62164
Sterimol/B4: 8.80024	Sterimol/L: 19.1691

Surface and Volume Properties
Accessible surface: 618.284	Positive charged surface: 429.7	Negative charged surface: 188.584	Volume: 302.875
Hydrophobic surface: 497.671	Hydrophilic surface: 120.613

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.