MMsINC Database Search


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MMsINC code: MMs03337099

Type: Neutral
Formula: C₁₃H₂₃NO₄P+

SMILES:

P(Oc1cc([N+](C)(C)C)ccc1)(OCC)(OCC)=O

InChI:

InChI=1/C13H23NO4P/c1-6-16-19(15,17-7-2)18-13-10-8-9-12(11-13)14(3,4)5/h8-11H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9996 kcal/mol

Physical Properties
Molecular Weight: 288.304 g/mol	logS: -2.01947	SlogP: 2.373	Reactive groups: 0

Topological Properties
Globularity: 0.0684381	Sterimol/B1: 2.33356	Sterimol/B2: 2.98196	Sterimol/B3: 3.99209
Sterimol/B4: 7.88677	Sterimol/L: 14.6693

Surface and Volume Properties
Accessible surface: 531.902	Positive charged surface: 396.113	Negative charged surface: 135.789	Volume: 279.625
Hydrophobic surface: 388.324	Hydrophilic surface: 143.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.