MMsINC Database Search


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MMsINC code: MMs01746027

Type: Neutral
Formula: C₁₅H₁₇O₃P

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)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2405 kcal/mol

Physical Properties
Molecular Weight: 276.272 g/mol	logS: -2.2871	SlogP: 2.21587	Reactive groups: 0

Topological Properties
Globularity: 0.0398693	Sterimol/B1: 2.99052	Sterimol/B2: 3.6025	Sterimol/B3: 3.60387
Sterimol/B4: 3.72548	Sterimol/L: 16.8934

Surface and Volume Properties
Accessible surface: 514.44	Positive charged surface: 278.734	Negative charged surface: 235.706	Volume: 264.75
Hydrophobic surface: 420.008	Hydrophilic surface: 94.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01746028
IBS-ZINC00524408