MMsINC Database Search


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MMsINC code: MMs03294652

Type: Neutral
Formula: C₁₇H₂₆NO₆P

SMILES:

P(Oc1ccc(NC(=O)CCC(O)=O)cc1)(OC(C(C)(C)C)C)(=O)C

InChI:

InChI=1/C17H26NO6P/c1-12(17(2,3)4)23-25(5,22)24-14-8-6-13(7-9-14)18-15(19)10-11-16(20)21/h6-9,12H,10-11H2,1-5H3,(H,18,19)(H,20,21)/t12-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0446 kcal/mol

Physical Properties
Molecular Weight: 371.37 g/mol	logS: -2.53496	SlogP: 3.0726	Reactive groups: 0

Topological Properties
Globularity: 0.0430002	Sterimol/B1: 2.29468	Sterimol/B2: 2.52512	Sterimol/B3: 4.68637
Sterimol/B4: 7.15697	Sterimol/L: 19.6703

Surface and Volume Properties
Accessible surface: 629.23	Positive charged surface: 398.695	Negative charged surface: 230.534	Volume: 347.875
Hydrophobic surface: 373.858	Hydrophilic surface: 255.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03294653
PUBCHEM-ZINC05515562