MMsINC Database Search


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MMsINC code: MMs00493547

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)=140.615 kcal/mol

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

Topological Properties
Globularity: 0.0609682	Sterimol/B1: 2.47796	Sterimol/B2: 2.48464	Sterimol/B3: 4.27081
Sterimol/B4: 7.73002	Sterimol/L: 15.4326

Surface and Volume Properties
Accessible surface: 548.153	Positive charged surface: 316.673	Negative charged surface: 231.48	Volume: 290.5
Hydrophobic surface: 401.626	Hydrophilic surface: 146.527

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.