MMsINC Database Search


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MMsINC code: MMs00699583

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)CN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C18H16N2O4/c1-2-24-15-10-6-4-8-13(15)19-16(21)11-20-14-9-5-3-7-12(14)17(22)18(20)23/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.902 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.30875	SlogP: 2.2533	Reactive groups: 0

Topological Properties
Globularity: 0.0986146	Sterimol/B1: 2.15074	Sterimol/B2: 3.86517	Sterimol/B3: 4.36581
Sterimol/B4: 8.14951	Sterimol/L: 15.6131

Surface and Volume Properties
Accessible surface: 590.3	Positive charged surface: 347.55	Negative charged surface: 242.75	Volume: 300.75
Hydrophobic surface: 432.18	Hydrophilic surface: 158.12

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.