MMsINC Database Search


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MMsINC code: MMs02236350

Type: Neutral
Formula: C₁₇H₂₀NO₅P

SMILES:

P(OC)(O)(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1

InChI:

InChI=1/C17H20NO5P/c1-22-24(20,21)16(12-14-8-4-2-5-9-14)18-17(19)23-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2068 kcal/mol

Physical Properties
Molecular Weight: 349.323 g/mol	logS: -2.99359	SlogP: 2.50957	Reactive groups: 0

Topological Properties
Globularity: 0.0488024	Sterimol/B1: 1.969	Sterimol/B2: 2.96233	Sterimol/B3: 3.88721
Sterimol/B4: 8.07926	Sterimol/L: 18.4867

Surface and Volume Properties
Accessible surface: 615.084	Positive charged surface: 388.929	Negative charged surface: 226.155	Volume: 322.125
Hydrophobic surface: 508.175	Hydrophilic surface: 106.909

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.