MMsINC Database Search


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MMsINC code: MMs02849103

Type: Neutral
Formula: C₁₅H₂₄NO₅P

SMILES:

P(Oc1ccccc1C(OC(C)C)=O)(OCC)(=O)NC(C)C

InChI:

InChI=1/C15H24NO5P/c1-6-19-22(18,16-11(2)3)21-14-10-8-7-9-13(14)15(17)20-12(4)5/h7-12H,6H2,1-5H3,(H,16,18)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6001 kcal/mol

Physical Properties
Molecular Weight: 329.333 g/mol	logS: -3.02853	SlogP: 2.703	Reactive groups: 0

Topological Properties
Globularity: 0.072757	Sterimol/B1: 2.23475	Sterimol/B2: 3.43282	Sterimol/B3: 3.8879
Sterimol/B4: 10.3666	Sterimol/L: 14.3061

Surface and Volume Properties
Accessible surface: 589.352	Positive charged surface: 377.085	Negative charged surface: 212.267	Volume: 317.5
Hydrophobic surface: 422.309	Hydrophilic surface: 167.043

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.