MMsINC Database Search


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MMsINC code: MMs00292987

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O=C1N(CCCC(OCC#C)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H15NO4/c1-2-12-24-16(21)10-5-11-20-18(22)14-8-3-6-13-7-4-9-15(17(13)14)19(20)23/h1,3-4,6-9H,5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7296 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.22312	SlogP: 2.39241	Reactive groups: 1

Topological Properties
Globularity: 0.0482746	Sterimol/B1: 2.88595	Sterimol/B2: 4.00304	Sterimol/B3: 4.8388
Sterimol/B4: 4.84059	Sterimol/L: 19.0665

Surface and Volume Properties
Accessible surface: 582.035	Positive charged surface: 300.113	Negative charged surface: 271.223	Volume: 301.5
Hydrophobic surface: 450.178	Hydrophilic surface: 131.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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.