MMsINC Database Search


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MMsINC code: MMs01239473

Type: Neutral
Formula: C₁₆H₁₈NO₄P

SMILES:

P(Oc1ccccc1)(=O)(Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C16H18NO4P/c1-3-20-16(18)13-9-11-14(12-10-13)17-22(2,19)21-15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,17,19)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6438 kcal/mol

Physical Properties
Molecular Weight: 319.297 g/mol	logS: -3.28899	SlogP: 3.1069	Reactive groups: 0

Topological Properties
Globularity: 0.0476242	Sterimol/B1: 1.969	Sterimol/B2: 3.74448	Sterimol/B3: 3.85518
Sterimol/B4: 7.4795	Sterimol/L: 18.0422

Surface and Volume Properties
Accessible surface: 570.92	Positive charged surface: 341.83	Negative charged surface: 229.09	Volume: 296.75
Hydrophobic surface: 440.367	Hydrophilic surface: 130.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.