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MMsINC code: MMs00529594

Type: Ionized
Formula: C₁₂H₁₅NO₆P-

SMILES:

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

InChI:

InChI=1/C12H16NO6P/c14-11(8-9-4-2-1-3-5-9)13-10(12(15)16)6-7-20(17,18)19/h1-5,10H,6-8H2,(H,13,14)(H,15,16)(H2,17,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.3788 kcal/mol

Physical Properties
Molecular Weight: 300.227 g/mol	logS: -1.38102	SlogP: -2.03863	Reactive groups: 0

Topological Properties
Globularity: 0.0657045	Sterimol/B1: 2.52002	Sterimol/B2: 3.90918	Sterimol/B3: 4.32857
Sterimol/B4: 6.08417	Sterimol/L: 15.3026

Surface and Volume Properties
Accessible surface: 521.51	Positive charged surface: 267.822	Negative charged surface: 253.689	Volume: 256.375
Hydrophobic surface: 273.376	Hydrophilic surface: 248.134

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00529593
CHEMBLOCK-ZINC02139986