MMsINC Database Search


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MMsINC code: MMs02345794

Type: Neutral
Formula: C₁₄H₂₀NO₄P

SMILES:

P(OCC)(OCC)(=O)C(Cc1ccccc1OC)C#N

InChI:

InChI=1/C14H20NO4P/c1-4-18-20(16,19-5-2)13(11-15)10-12-8-6-7-9-14(12)17-3/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2655 kcal/mol

Physical Properties
Molecular Weight: 297.291 g/mol	logS: -2.52292	SlogP: 2.32575	Reactive groups: 0

Topological Properties
Globularity: 0.155019	Sterimol/B1: 2.41052	Sterimol/B2: 3.51765	Sterimol/B3: 5.44326
Sterimol/B4: 6.89555	Sterimol/L: 14.7753

Surface and Volume Properties
Accessible surface: 567.061	Positive charged surface: 378.343	Negative charged surface: 188.718	Volume: 285.875
Hydrophobic surface: 432.058	Hydrophilic surface: 135.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.