MMsINC Database Search


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MMsINC code: MMs03242881

Type: Neutral
Formula: C₁₁H₁₉NO₃P+

SMILES:

P(OCC)(OCC)(=O)Cc1[n+](cccc1)C

InChI:

InChI=1/C11H19NO3P/c1-4-14-16(13,15-5-2)10-11-8-6-7-9-12(11)3/h6-9H,4-5,10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.323 kcal/mol

Physical Properties
Molecular Weight: 244.251 g/mol	logS: -0.7981	SlogP: 1.8326	Reactive groups: 0

Topological Properties
Globularity: 0.159233	Sterimol/B1: 2.13865	Sterimol/B2: 3.00644	Sterimol/B3: 4.79978
Sterimol/B4: 7.38355	Sterimol/L: 13.782

Surface and Volume Properties
Accessible surface: 477.938	Positive charged surface: 350.548	Negative charged surface: 127.39	Volume: 240
Hydrophobic surface: 370.895	Hydrophilic surface: 107.043

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.