MMsINC Database Search


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MMsINC code: MMs00920106

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H16N2O4/c1-23-15-7-5-12(6-8-15)11-19-18(22)16-10-17(24-20-16)13-3-2-4-14(21)9-13/h2-10,21H,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5686 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.18179	SlogP: 3.2522	Reactive groups: 0

Topological Properties
Globularity: 0.0288681	Sterimol/B1: 2.79965	Sterimol/B2: 2.85953	Sterimol/B3: 4.61814
Sterimol/B4: 6.31561	Sterimol/L: 20.0417

Surface and Volume Properties
Accessible surface: 596.42	Positive charged surface: 361.466	Negative charged surface: 234.954	Volume: 302
Hydrophobic surface: 448.623	Hydrophilic surface: 147.797

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.