MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02298205

Type: Neutral
Formula: C₁₃H₂₀NO₃P

SMILES:

P(OC)(OC)(=O)C1(NC(C)c2ccccc2)CC1

InChI:

InChI=1/C13H20NO3P/c1-11(12-7-5-4-6-8-12)14-13(9-10-13)18(15,16-2)17-3/h4-8,11,14H,9-10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1594 kcal/mol

Physical Properties
Molecular Weight: 269.281 g/mol	logS: -2.08177	SlogP: 2.3385	Reactive groups: 0

Topological Properties
Globularity: 0.115467	Sterimol/B1: 1.969	Sterimol/B2: 3.06159	Sterimol/B3: 4.38739
Sterimol/B4: 6.31484	Sterimol/L: 14.1973

Surface and Volume Properties
Accessible surface: 502.332	Positive charged surface: 349.299	Negative charged surface: 153.033	Volume: 266.375
Hydrophobic surface: 408.881	Hydrophilic surface: 93.451

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.