MMsINC Database Search


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MMsINC code: MMs01850536

Type: Neutral
Formula: C₁₈H₂₈NO₄P

SMILES:

P(OC1CCCCC1)(OC1CCCCC1)(=O)C(O)c1cccnc1

InChI:

InChI=1/C18H28NO4P/c20-18(15-8-7-13-19-14-15)24(21,22-16-9-3-1-4-10-16)23-17-11-5-2-6-12-17/h7-8,13-14,16-18,20H,1-6,9-12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7101 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -2.74161	SlogP: 3.9895	Reactive groups: 0

Topological Properties
Globularity: 0.122581	Sterimol/B1: 2.12542	Sterimol/B2: 2.51222	Sterimol/B3: 4.56982
Sterimol/B4: 10.6331	Sterimol/L: 14.0828

Surface and Volume Properties
Accessible surface: 605.47	Positive charged surface: 457.022	Negative charged surface: 148.448	Volume: 342.75
Hydrophobic surface: 547.6	Hydrophilic surface: 57.87

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.