MMsINC Database Search


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MMsINC code: MMs00457799

Type: Neutral
Formula: C₁₇H₂₂NO₆P

SMILES:

P(OCC)(OCC)(=O)C(O)c1n(ccc1)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H22NO6P/c1-4-23-25(21,24-5-2)17(20)15-7-6-12-18(15)14-10-8-13(9-11-14)16(19)22-3/h6-12,17,20H,4-5H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.201 kcal/mol

Physical Properties
Molecular Weight: 367.338 g/mol	logS: -2.40763	SlogP: 2.5462	Reactive groups: 0

Topological Properties
Globularity: 0.12504	Sterimol/B1: 2.13236	Sterimol/B2: 4.95686	Sterimol/B3: 6.65293
Sterimol/B4: 6.89794	Sterimol/L: 16.4379

Surface and Volume Properties
Accessible surface: 637.531	Positive charged surface: 424.737	Negative charged surface: 212.794	Volume: 340.25
Hydrophobic surface: 478.972	Hydrophilic surface: 158.559

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