MMsINC Database Search


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MMsINC code: MMs03084022

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(O\N=C(\N)/c1ccc(cc1)C)=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.316 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.52935	SlogP: 2.24612	Reactive groups: 0

Topological Properties
Globularity: 0.00364385	Sterimol/B1: 2.37906	Sterimol/B2: 2.51235	Sterimol/B3: 3.64858
Sterimol/B4: 5.17223	Sterimol/L: 21.3951

Surface and Volume Properties
Accessible surface: 605.488	Positive charged surface: 385.57	Negative charged surface: 219.918	Volume: 299.5
Hydrophobic surface: 477.135	Hydrophilic surface: 128.353

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.