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MMsINC code: MMs00716878

Type: Neutral
Formula: C₁₆H₁₇BrNO₄P

SMILES:

Brc1ccc(NC(P2(OCCCO2)=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C16H17BrNO4P/c17-13-4-6-14(7-5-13)18-16(12-2-8-15(19)9-3-12)23(20)21-10-1-11-22-23/h2-9,16,18-19H,1,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4034 kcal/mol

Physical Properties
Molecular Weight: 398.193 g/mol	logS: -3.92986	SlogP: 3.9207	Reactive groups: 0

Topological Properties
Globularity: 0.160435	Sterimol/B1: 2.42944	Sterimol/B2: 4.50869	Sterimol/B3: 5.15044
Sterimol/B4: 7.16748	Sterimol/L: 15.8555

Surface and Volume Properties
Accessible surface: 587.907	Positive charged surface: 322.024	Negative charged surface: 265.883	Volume: 319.625
Hydrophobic surface: 498.415	Hydrophilic surface: 89.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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.