MMsINC Database Search


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MMsINC code: MMs03294654

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)=60.1332 kcal/mol

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

Topological Properties
Globularity: 0.0842091	Sterimol/B1: 2.3379	Sterimol/B2: 3.65334	Sterimol/B3: 5.03798
Sterimol/B4: 6.55794	Sterimol/L: 17.6013

Surface and Volume Properties
Accessible surface: 619.797	Positive charged surface: 404.089	Negative charged surface: 215.708	Volume: 350.625
Hydrophobic surface: 372.998	Hydrophilic surface: 246.799

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

MMs03294655
PUBCHEM-ZINC05515563