MMsINC Database Search


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MMsINC code: MMs01777280

Type: Neutral
Formula: C₁₁H₁₆NO₅P

SMILES:

P(O)(O)(=O)CCC(N)(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C11H16NO5P/c12-11(10(13)14,6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,13,14)(H2,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.43946 kcal/mol

Physical Properties
Molecular Weight: 273.225 g/mol	logS: -0.63936	SlogP: -0.49123	Reactive groups: 0

Topological Properties
Globularity: 0.0886348	Sterimol/B1: 2.94426	Sterimol/B2: 3.75664	Sterimol/B3: 3.79006
Sterimol/B4: 3.91648	Sterimol/L: 14.8608

Surface and Volume Properties
Accessible surface: 465.332	Positive charged surface: 265.065	Negative charged surface: 200.267	Volume: 238.125
Hydrophobic surface: 239.514	Hydrophilic surface: 225.818

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs01777281
IBS-ZINC01821374