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MMsINC code: MMs01832066

Type: Neutral
Formula: C₂₀H₂₆NO₅P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1cc(ccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C20H26NO5P/c1-14(2)25-27(24,26-15(3)4)19(16-9-6-5-7-10-16)21-18-12-8-11-17(13-18)20(22)23/h5-15,19,21H,1-4H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.765 kcal/mol

Physical Properties
Molecular Weight: 391.404 g/mol	logS: -4.12905	SlogP: 4.5639	Reactive groups: 0

Topological Properties
Globularity: 0.286709	Sterimol/B1: 2.37182	Sterimol/B2: 3.79758	Sterimol/B3: 7.30693
Sterimol/B4: 8.29082	Sterimol/L: 16.3712

Surface and Volume Properties
Accessible surface: 661.264	Positive charged surface: 397.26	Negative charged surface: 264.004	Volume: 374.25
Hydrophobic surface: 469.893	Hydrophilic surface: 191.371

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

MMs01832067
IBS-ZINC02322890