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MMsINC code: MMs00529593

Type: Neutral
Formula: C₁₂H₁₆NO₆P

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.385834 kcal/mol

Physical Properties
Molecular Weight: 301.235 g/mol	logS: -1.12057	SlogP: -0.70393	Reactive groups: 0

Topological Properties
Globularity: 0.0692628	Sterimol/B1: 2.38428	Sterimol/B2: 3.88754	Sterimol/B3: 4.14998
Sterimol/B4: 6.4322	Sterimol/L: 15.5423

Surface and Volume Properties
Accessible surface: 532.909	Positive charged surface: 301.76	Negative charged surface: 231.149	Volume: 260.25
Hydrophobic surface: 281.379	Hydrophilic surface: 251.53

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

MMs00529594
CHEMBLOCK-ZINC02139986