MMsINC Database Search


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MMsINC code: MMs03418202

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.775 kcal/mol

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

Topological Properties
Globularity: 0.0651224	Sterimol/B1: 2.59595	Sterimol/B2: 4.11539	Sterimol/B3: 4.6217
Sterimol/B4: 8.23349	Sterimol/L: 14.3895

Surface and Volume Properties
Accessible surface: 575.442	Positive charged surface: 375.038	Negative charged surface: 200.405	Volume: 298.75
Hydrophobic surface: 422.581	Hydrophilic surface: 152.861

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.