MMsINC Database Search


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MMsINC code: MMs00746286

Type: Neutral
Formula: C₉H₁₃O₃P

SMILES:

P(Oc1ccc(cc1)CC)(O)(=O)C

InChI:

InChI=1/C9H13O3P/c1-3-8-4-6-9(7-5-8)12-13(2,10)11/h4-7H,3H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2487 kcal/mol

Physical Properties
Molecular Weight: 200.174 g/mol	logS: -1.95742	SlogP: 1.37277	Reactive groups: 0

Topological Properties
Globularity: 0.05122	Sterimol/B1: 2.14756	Sterimol/B2: 3.62809	Sterimol/B3: 3.69359
Sterimol/B4: 3.70391	Sterimol/L: 13.7557

Surface and Volume Properties
Accessible surface: 406.613	Positive charged surface: 241.774	Negative charged surface: 164.84	Volume: 187.75
Hydrophobic surface: 280.982	Hydrophilic surface: 125.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.