MMsINC Database Search


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MMsINC code: MMs02865101

Type: Neutral
Formula: C₁₃H₂₂NO₃P

SMILES:

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

InChI:

InChI=1/C13H22NO3P/c1-4-14-13(12-10-8-7-9-11-12)18(15,16-5-2)17-6-3/h7-11,13-14H,4-6H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8447 kcal/mol

Physical Properties
Molecular Weight: 271.297 g/mol	logS: -2.00858	SlogP: 2.5861	Reactive groups: 0

Topological Properties
Globularity: 0.145297	Sterimol/B1: 2.14178	Sterimol/B2: 3.08997	Sterimol/B3: 4.07641
Sterimol/B4: 10.7775	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 534.57	Positive charged surface: 371.67	Negative charged surface: 162.9	Volume: 274.75
Hydrophobic surface: 435.141	Hydrophilic surface: 99.429

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.