MMsINC Database Search


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MMsINC code: MMs02231538

Type: Neutral
Formula: C₁₂H₁₉N₂O₄P

SMILES:

P(Oc1ccc(cc1)C(OC)=O)(=O)(N(C)C)N(C)C

InChI:

InChI=1/C12H19N2O4P/c1-13(2)19(16,14(3)4)18-11-8-6-10(7-9-11)12(15)17-5/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7272 kcal/mol

Physical Properties
Molecular Weight: 286.268 g/mol	logS: -0.98637	SlogP: 1.0131	Reactive groups: 0

Topological Properties
Globularity: 0.123971	Sterimol/B1: 2.08929	Sterimol/B2: 3.51205	Sterimol/B3: 3.79979
Sterimol/B4: 7.365	Sterimol/L: 13.9249

Surface and Volume Properties
Accessible surface: 484.194	Positive charged surface: 376.321	Negative charged surface: 107.873	Volume: 264.875
Hydrophobic surface: 407.091	Hydrophilic surface: 77.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.