MMsINC Database Search


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MMsINC code: MMs02316213

Type: Neutral
Formula: C₂₁H₂₆NO₄P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C1c2cc(NC(=O)C)ccc2-c2c1cccc2

InChI:

InChI=1/C21H26NO4P/c1-13(2)25-27(24,26-14(3)4)21-19-9-7-6-8-17(19)18-11-10-16(12-20(18)21)22-15(5)23/h6-14,21H,1-5H3,(H,22,23)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8842 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -5.44635	SlogP: 4.7832	Reactive groups: 0

Topological Properties
Globularity: 0.360927	Sterimol/B1: 2.17009	Sterimol/B2: 3.99501	Sterimol/B3: 7.1085
Sterimol/B4: 10.0981	Sterimol/L: 14.4165

Surface and Volume Properties
Accessible surface: 653.026	Positive charged surface: 406.625	Negative charged surface: 240.682	Volume: 376
Hydrophobic surface: 507.36	Hydrophilic surface: 145.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.