MMsINC Database Search


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MMsINC code: MMs03030425

Type: Neutral
Formula: C₁₄H₁₉NO₄P+

SMILES:

P(Oc1cc2c([n+](c1)C)cccc2)(OCC)(OCC)=O

InChI:

InChI=1/C14H19NO4P/c1-4-17-20(16,18-5-2)19-13-10-12-8-6-7-9-14(12)15(3)11-13/h6-11H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3337 kcal/mol

Physical Properties
Molecular Weight: 296.283 g/mol	logS: -2.6806	SlogP: 2.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0407701	Sterimol/B1: 2.59169	Sterimol/B2: 3.39288	Sterimol/B3: 3.76061
Sterimol/B4: 6.95431	Sterimol/L: 15.6976

Surface and Volume Properties
Accessible surface: 532.908	Positive charged surface: 355.145	Negative charged surface: 172.478	Volume: 278
Hydrophobic surface: 395.406	Hydrophilic surface: 137.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.