MMsINC Database Search


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MMsINC code: MMs02379353

Type: Neutral
Formula: C₁₉H₂₂NO₄P

SMILES:

P(OCC)(OCC)(=O)C1c2cc(NC(=O)C)ccc2-c2c1cccc2

InChI:

InChI=1/C19H22NO4P/c1-4-23-25(22,24-5-2)19-17-9-7-6-8-15(17)16-11-10-14(12-18(16)19)20-13(3)21/h6-12,19H,4-5H2,1-3H3,(H,20,21)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2072 kcal/mol

Physical Properties
Molecular Weight: 359.362 g/mol	logS: -4.79193	SlogP: 4.0062	Reactive groups: 0

Topological Properties
Globularity: 0.047858	Sterimol/B1: 3.35505	Sterimol/B2: 3.44564	Sterimol/B3: 4.88574
Sterimol/B4: 8.81052	Sterimol/L: 16.0162

Surface and Volume Properties
Accessible surface: 617.934	Positive charged surface: 382.697	Negative charged surface: 226.94	Volume: 342.125
Hydrophobic surface: 494.726	Hydrophilic surface: 123.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.