MMsINC Database Search


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MMsINC code: MMs02284803

Type: Neutral
Formula: C₁₅H₂₀NO₅P

SMILES:

P(OCC)(OCC)(=O)C(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C15H20NO5P/c1-3-20-22(19,21-4-2)14(15(17)18)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,3-4,9H2,1-2H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1246 kcal/mol

Physical Properties
Molecular Weight: 325.301 g/mol	logS: -2.38091	SlogP: 2.35947	Reactive groups: 0

Topological Properties
Globularity: 0.145001	Sterimol/B1: 2.31263	Sterimol/B2: 3.95991	Sterimol/B3: 5.79015
Sterimol/B4: 6.68313	Sterimol/L: 15.0909

Surface and Volume Properties
Accessible surface: 572.015	Positive charged surface: 371.111	Negative charged surface: 197.298	Volume: 297.625
Hydrophobic surface: 388.487	Hydrophilic surface: 183.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02284804
NCID-ZINC01643298