MMsINC Database Search


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MMsINC code: MMs00842634

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C18H14N2O4/c21-17-8-13(12-3-1-2-4-14(12)20-17)18(22)19-9-11-5-6-15-16(7-11)24-10-23-15/h1-8H,9-10H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7448 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.12035	SlogP: 2.3336	Reactive groups: 0

Topological Properties
Globularity: 0.0484862	Sterimol/B1: 2.51417	Sterimol/B2: 3.14381	Sterimol/B3: 4.4391
Sterimol/B4: 7.22972	Sterimol/L: 17.4289

Surface and Volume Properties
Accessible surface: 555.68	Positive charged surface: 327.182	Negative charged surface: 228.498	Volume: 289.25
Hydrophobic surface: 388.165	Hydrophilic surface: 167.515

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.