MMsINC Database Search


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MMsINC code: MMs00098118

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O1c2c(cccc2)C(Nc2ccc(cc2)C(OCC)=O)=C(N)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.65 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.8932	SlogP: 2.5217	Reactive groups: 0

Topological Properties
Globularity: 0.120196	Sterimol/B1: 2.91267	Sterimol/B2: 4.48386	Sterimol/B3: 5.23031
Sterimol/B4: 5.98616	Sterimol/L: 15.4766

Surface and Volume Properties
Accessible surface: 565.46	Positive charged surface: 350.299	Negative charged surface: 215.161	Volume: 298.375
Hydrophobic surface: 375.872	Hydrophilic surface: 189.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.