MMsINC Database Search


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MMsINC code: MMs00107513

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NNC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.783 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.15808	SlogP: 2.08702	Reactive groups: 0

Topological Properties
Globularity: 0.00476264	Sterimol/B1: 2.37921	Sterimol/B2: 2.51236	Sterimol/B3: 3.14858
Sterimol/B4: 6.41087	Sterimol/L: 18.6183

Surface and Volume Properties
Accessible surface: 584.802	Positive charged surface: 377.272	Negative charged surface: 207.53	Volume: 297.375
Hydrophobic surface: 472.283	Hydrophilic surface: 112.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.