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MMsINC code: MMs01829691

Type: Neutral
Formula: C₁₆H₁₈NO₅P

SMILES:

P(OC)(OC)(=O)C(Nc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C16H18NO5P/c1-21-23(20,22-2)15(12-8-4-3-5-9-12)17-14-11-7-6-10-13(14)16(18)19/h3-11,15,17H,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.261 kcal/mol

Physical Properties
Molecular Weight: 335.296 g/mol	logS: -2.82021	SlogP: 3.0067	Reactive groups: 0

Topological Properties
Globularity: 0.268781	Sterimol/B1: 2.08646	Sterimol/B2: 3.36205	Sterimol/B3: 5.8221
Sterimol/B4: 9.20811	Sterimol/L: 12.5362

Surface and Volume Properties
Accessible surface: 567.236	Positive charged surface: 369.968	Negative charged surface: 197.267	Volume: 302.625
Hydrophobic surface: 461.361	Hydrophilic surface: 105.875

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

MMs01829692
IBS-ZINC02311967