MMsINC Database Search


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MMsINC code: MMs01746028

Type: Ionized
Formula: C₁₅H₁₆O₃P-

SMILES:

P(=O)([O-])(C(O)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C15H17O3P/c16-15(14-9-5-2-6-10-14)19(17,18)12-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,17,18)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4505 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.35862	SlogP: 1.58387	Reactive groups: 0

Topological Properties
Globularity: 0.0471614	Sterimol/B1: 2.097	Sterimol/B2: 3.76265	Sterimol/B3: 4.44001
Sterimol/B4: 4.57968	Sterimol/L: 16.5206

Surface and Volume Properties
Accessible surface: 512.014	Positive charged surface: 266.183	Negative charged surface: 245.831	Volume: 262.875
Hydrophobic surface: 430.331	Hydrophilic surface: 81.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01746027
IBS-ZINC00524408