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MMsINC code: MMs01080977

Type: Neutral
Formula: C₂₂H₂₁N₂O₄P

SMILES:

P(CNc1ccccc1C(O)=O)(CNc1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C22H21N2O4P/c25-21(26)17-10-4-6-12-19(17)23-14-29(16-8-2-1-3-9-16)15-24-20-13-7-5-11-18(20)22(27)28/h1-13,23-24H,14-15H2,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.443 kcal/mol

Physical Properties
Molecular Weight: 408.394 g/mol	logS: -3.607	SlogP: 4.3294	Reactive groups: 1

Topological Properties
Globularity: 0.224767	Sterimol/B1: 2.4185	Sterimol/B2: 3.91894	Sterimol/B3: 4.68225
Sterimol/B4: 12.2773	Sterimol/L: 13.9403

Surface and Volume Properties
Accessible surface: 654.622	Positive charged surface: 387.536	Negative charged surface: 267.086	Volume: 380.375
Hydrophobic surface: 466.051	Hydrophilic surface: 188.571

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01080978
CHEMSTAR-ZINC02311390