MMsINC Database Search


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MMsINC code: MMs03418183

Type: Neutral
Formula: C₁₄H₂₂NO₅P

SMILES:

P(Oc1ccccc1C(OC(C)C)=O)(OCC)(=O)NCC

InChI:

InChI=1/C14H22NO5P/c1-5-15-21(17,18-6-2)20-13-10-8-7-9-12(13)14(16)19-11(3)4/h7-11H,5-6H2,1-4H3,(H,15,17)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9928 kcal/mol

Physical Properties
Molecular Weight: 315.306 g/mol	logS: -2.70132	SlogP: 2.3145	Reactive groups: 0

Topological Properties
Globularity: 0.0675756	Sterimol/B1: 3.42628	Sterimol/B2: 3.7498	Sterimol/B3: 5.63537
Sterimol/B4: 6.73964	Sterimol/L: 14.6962

Surface and Volume Properties
Accessible surface: 581.09	Positive charged surface: 376.788	Negative charged surface: 204.302	Volume: 299.25
Hydrophobic surface: 425.844	Hydrophilic surface: 155.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.