MMsINC Database Search


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MMsINC code: MMs02931571

Type: Neutral
Formula: C₁₄H₂₂NO₃P

SMILES:

P(OCC)(OCC)(=O)C(NCC=C)c1ccccc1

InChI:

InChI=1/C14H22NO3P/c1-4-12-15-14(13-10-8-7-9-11-13)19(16,17-5-2)18-6-3/h4,7-11,14-15H,1,5-6,12H2,2-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9264 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -2.1776	SlogP: 2.7522	Reactive groups: 0

Topological Properties
Globularity: 0.137576	Sterimol/B1: 3.44155	Sterimol/B2: 3.72425	Sterimol/B3: 5.36048
Sterimol/B4: 7.61336	Sterimol/L: 13.4157

Surface and Volume Properties
Accessible surface: 552.884	Positive charged surface: 360.552	Negative charged surface: 192.331	Volume: 286.375
Hydrophobic surface: 419.828	Hydrophilic surface: 133.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.