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MMsINC code: MMs01794690

Type: Ionized
Formula: C₁₄H₁₇NO₆P-3

SMILES:

P(=O)([O-])(CCC(N)(Cc1ccccc1)C(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C14H20NO6P/c15-14(13(18)19,10-11-4-2-1-3-5-11)7-9-22(20,21)8-6-12(16)17/h1-5H,6-10,15H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3792 kcal/mol

Physical Properties
Molecular Weight: 326.265 g/mol	logS: -1.20016	SlogP: -3.22523	Reactive groups: 0

Topological Properties
Globularity: 0.0599959	Sterimol/B1: 3.19408	Sterimol/B2: 3.94355	Sterimol/B3: 4.0415
Sterimol/B4: 4.47207	Sterimol/L: 18.5826

Surface and Volume Properties
Accessible surface: 545.843	Positive charged surface: 260.773	Negative charged surface: 285.071	Volume: 287.375
Hydrophobic surface: 294.722	Hydrophilic surface: 251.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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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Parent related molecule:

MMs01794689
IBS-ZINC02139919