MMsINC Database Search


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MMsINC code: MMs03438167

Type: Neutral
Formula: C₁₇H₂₆NO₅P

SMILES:

P(OCC)(OCC)(=O)C1N(CCc2ccc(OC)cc2)C(=O)CC1

InChI:

InChI=1/C17H26NO5P/c1-4-22-24(20,23-5-2)17-11-10-16(19)18(17)13-12-14-6-8-15(21-3)9-7-14/h6-9,17H,4-5,10-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4518 kcal/mol

Physical Properties
Molecular Weight: 355.371 g/mol	logS: -2.32539	SlogP: 2.38207	Reactive groups: 0

Topological Properties
Globularity: 0.152327	Sterimol/B1: 2.48487	Sterimol/B2: 2.50514	Sterimol/B3: 7.17048
Sterimol/B4: 7.74636	Sterimol/L: 17.2436

Surface and Volume Properties
Accessible surface: 635.461	Positive charged surface: 452.773	Negative charged surface: 182.688	Volume: 339.5
Hydrophobic surface: 526.816	Hydrophilic surface: 108.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.