MMsINC Database Search


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MMsINC code: MMs03311779

Type: Neutral
Formula: C₁₄H₂₀NO₄P

SMILES:

P(OCC)(OCC)(=O)C(Cc1ccc(OC)cc1)C#N

InChI:

InChI=1/C14H20NO4P/c1-4-18-20(16,19-5-2)14(11-15)10-12-6-8-13(17-3)9-7-12/h6-9,14H,4-5,10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4449 kcal/mol

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

Topological Properties
Globularity: 0.27361	Sterimol/B1: 2.20804	Sterimol/B2: 4.44545	Sterimol/B3: 5.78625
Sterimol/B4: 6.73306	Sterimol/L: 13.8978

Surface and Volume Properties
Accessible surface: 549.261	Positive charged surface: 375.933	Negative charged surface: 173.328	Volume: 285.25
Hydrophobic surface: 408.885	Hydrophilic surface: 140.376

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.