MMsINC Database Search


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MMsINC code: MMs00716875

Type: Neutral
Formula: C₁₇H₂₁BrNO₄P

SMILES:

Brc1ccc(NC(P(OCC)(OCC)=O)c2ccc(O)cc2)cc1

InChI:

InChI=1/C17H21BrNO4P/c1-3-22-24(21,23-4-2)17(13-5-11-16(20)12-6-13)19-15-9-7-14(18)8-10-15/h5-12,17,19-20H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7992 kcal/mol

Physical Properties
Molecular Weight: 414.236 g/mol	logS: -4.23367	SlogP: 4.5568	Reactive groups: 0

Topological Properties
Globularity: 0.180357	Sterimol/B1: 2.51656	Sterimol/B2: 2.98195	Sterimol/B3: 4.84962
Sterimol/B4: 9.09839	Sterimol/L: 15.4359

Surface and Volume Properties
Accessible surface: 641.717	Positive charged surface: 358.651	Negative charged surface: 283.066	Volume: 348.375
Hydrophobic surface: 517.67	Hydrophilic surface: 124.047

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.