MMsINC Database Search


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MMsINC code: MMs00445322

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC=1c2c(NC(=O)C=1C=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7548 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -3.81282	SlogP: 2.3336	Reactive groups: 1

Topological Properties
Globularity: 0.0298931	Sterimol/B1: 2.46527	Sterimol/B2: 2.9298	Sterimol/B3: 3.08455
Sterimol/B4: 8.82914	Sterimol/L: 15.5907

Surface and Volume Properties
Accessible surface: 532.096	Positive charged surface: 328.615	Negative charged surface: 203.48	Volume: 288.625
Hydrophobic surface: 336.435	Hydrophilic surface: 195.661

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.