MMsINC Database Search


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MMsINC code: MMs02180572

Type: Neutral
Formula: C₉H₁₁O₃P

SMILES:

P(OC)(OC)C(=O)c1ccccc1

InChI:

InChI=1/C9H11O3P/c1-11-13(12-2)9(10)8-6-4-3-5-7-8/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3077 kcal/mol

Physical Properties
Molecular Weight: 198.158 g/mol	logS: -1.91607	SlogP: 2.4315	Reactive groups: 1

Topological Properties
Globularity: 0.0412916	Sterimol/B1: 2.06099	Sterimol/B2: 2.47956	Sterimol/B3: 3.44352
Sterimol/B4: 6.15177	Sterimol/L: 12.3924

Surface and Volume Properties
Accessible surface: 399.576	Positive charged surface: 278.652	Negative charged surface: 120.924	Volume: 186.375
Hydrophobic surface: 350.261	Hydrophilic surface: 49.315

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

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.