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MMsINC code: MMs00452899

Type: Neutral
Formula: C₁₂H₁₈NO₃P

SMILES:

P(O)(=O)(CC(C(=O)Nc1ccccc1)C)CC

InChI:

InChI=1/C12H18NO3P/c1-3-17(15,16)9-10(2)12(14)13-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7061 kcal/mol

Physical Properties
Molecular Weight: 255.254 g/mol	logS: -1.41897	SlogP: 1.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0621924	Sterimol/B1: 2.75576	Sterimol/B2: 3.17238	Sterimol/B3: 4.21742
Sterimol/B4: 4.43676	Sterimol/L: 16.2593

Surface and Volume Properties
Accessible surface: 487.531	Positive charged surface: 296.638	Negative charged surface: 190.893	Volume: 244.5
Hydrophobic surface: 355.079	Hydrophilic surface: 132.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00452900
AURORAFEINCHEMIE-ZINC02391268