MMsINC Database Search


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MMsINC code: MMs02231544

Type: Neutral
Formula: C₁₃H₂₁N₂O₄P

SMILES:

P(Oc1cc(ccc1)C(OCC)=O)(=O)(N(C)C)N(C)C

InChI:

InChI=1/C13H21N2O4P/c1-6-18-13(16)11-8-7-9-12(10-11)19-20(17,14(2)3)15(4)5/h7-10H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3538 kcal/mol

Physical Properties
Molecular Weight: 300.295 g/mol	logS: -1.31358	SlogP: 1.4032	Reactive groups: 0

Topological Properties
Globularity: 0.0862535	Sterimol/B1: 3.74694	Sterimol/B2: 3.98213	Sterimol/B3: 4.13223
Sterimol/B4: 5.37194	Sterimol/L: 16.4042

Surface and Volume Properties
Accessible surface: 527.029	Positive charged surface: 412.802	Negative charged surface: 114.227	Volume: 284.25
Hydrophobic surface: 446.741	Hydrophilic surface: 80.288

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.