MMsINC Database Search


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MMsINC code: MMs00755570

Type: Neutral
Formula: C₂₀H₂₆NO₄P

SMILES:

P1(OC(CCO1)C)(=O)C(Nc1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H26NO4P/c1-4-23-19-11-7-17(8-12-19)20(21-18-9-5-15(2)6-10-18)26(22)24-14-13-16(3)25-26/h5-12,16,20-21H,4,13-14H2,1-3H3/t16-,20-,26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.209 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -4.38014	SlogP: 4.54822	Reactive groups: 0

Topological Properties
Globularity: 0.0890559	Sterimol/B1: 3.9071	Sterimol/B2: 4.05232	Sterimol/B3: 4.20556
Sterimol/B4: 9.10107	Sterimol/L: 17.4766

Surface and Volume Properties
Accessible surface: 675.98	Positive charged surface: 447.345	Negative charged surface: 228.635	Volume: 363.125
Hydrophobic surface: 587.898	Hydrophilic surface: 88.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.