MMsINC Database Search


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MMsINC code: MMs00585819

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1N=C(\C(=C/c2cc(OCC)c(O)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C18H15NO4/c1-2-22-16-11-12(8-9-15(16)20)10-14-17(19-23-18(14)21)13-6-4-3-5-7-13/h3-11,20H,2H2,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.044 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.07265	SlogP: 3.1354	Reactive groups: 0

Topological Properties
Globularity: 0.142204	Sterimol/B1: 2.92388	Sterimol/B2: 4.42973	Sterimol/B3: 5.662
Sterimol/B4: 5.91182	Sterimol/L: 13.2978

Surface and Volume Properties
Accessible surface: 514.88	Positive charged surface: 307.526	Negative charged surface: 207.354	Volume: 288.25
Hydrophobic surface: 351.437	Hydrophilic surface: 163.443

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.