MMsINC Database Search


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MMsINC code: MMs03438130

Type: Neutral
Formula: C₁₆H₂₄NO₅P

SMILES:

P(OCC)(OCC)(=O)C1N(C(CO)c2ccccc2)C(=O)CC1

InChI:

InChI=1/C16H24NO5P/c1-3-21-23(20,22-4-2)16-11-10-15(19)17(16)14(12-18)13-8-6-5-7-9-13/h5-9,14,16,18H,3-4,10-12H2,1-2H3/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6731 kcal/mol

Physical Properties
Molecular Weight: 341.344 g/mol	logS: -2.011	SlogP: 1.9599	Reactive groups: 0

Topological Properties
Globularity: 0.241895	Sterimol/B1: 4.71354	Sterimol/B2: 4.81326	Sterimol/B3: 5.49081
Sterimol/B4: 6.2149	Sterimol/L: 14.3113

Surface and Volume Properties
Accessible surface: 567.585	Positive charged surface: 404.371	Negative charged surface: 163.214	Volume: 320.5
Hydrophobic surface: 446.292	Hydrophilic surface: 121.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.