MMsINC Database Search


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MMsINC code: MMs02276424

Type: Neutral
Formula: C₁₉H₂₀NO₄P

SMILES:

P(OCC)(OCC)(=O)\C(=C/c1ccc(Oc2ccccc2)cc1)\C#N

InChI:

InChI=1/C19H20NO4P/c1-3-22-25(21,23-4-2)19(15-20)14-16-10-12-18(13-11-16)24-17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3889 kcal/mol

Physical Properties
Molecular Weight: 357.346 g/mol	logS: -4.76515	SlogP: 4.53928	Reactive groups: 0

Topological Properties
Globularity: 0.0720634	Sterimol/B1: 2.05334	Sterimol/B2: 3.75258	Sterimol/B3: 4.25528
Sterimol/B4: 8.15026	Sterimol/L: 18.3003

Surface and Volume Properties
Accessible surface: 655.675	Positive charged surface: 374.99	Negative charged surface: 280.685	Volume: 342.5
Hydrophobic surface: 517.8	Hydrophilic surface: 137.875

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.