MMsINC Database Search


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MMsINC code: MMs00504546

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C(OCC)=O)C1=O)cccc2

InChI:

InChI=1/C19H15NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)15-11-13-5-3-4-6-16(13)25-19(15)23/h3-11H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9899 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -5.48596	SlogP: 2.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0128083	Sterimol/B1: 2.25036	Sterimol/B2: 2.51247	Sterimol/B3: 3.10329
Sterimol/B4: 6.4171	Sterimol/L: 20.4498

Surface and Volume Properties
Accessible surface: 600.175	Positive charged surface: 340.967	Negative charged surface: 259.208	Volume: 309.375
Hydrophobic surface: 447.186	Hydrophilic surface: 152.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.