MMsINC Database Search


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MMsINC code: MMs02978395

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C20H15NO4/c1-3-11-24-17-10-9-14(13-18(17)23-2)12-16-19(21-25-20(16)22)15-7-5-4-6-8-15/h1,4-10,12-13H,11H2,2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.861 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -6.07642	SlogP: 3.05171	Reactive groups: 0

Topological Properties
Globularity: 0.148962	Sterimol/B1: 2.14266	Sterimol/B2: 3.07012	Sterimol/B3: 4.3685
Sterimol/B4: 9.6798	Sterimol/L: 15.9409

Surface and Volume Properties
Accessible surface: 546.168	Positive charged surface: 292.975	Negative charged surface: 253.193	Volume: 313.375
Hydrophobic surface: 416.779	Hydrophilic surface: 129.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.