MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03281931

Type: Neutral
Formula: C₁₁H₁₅O₄P

SMILES:

P1(Oc2cc(ccc2O1)C(C)(C)C)(OC)=O

InChI:

InChI=1/C11H15O4P/c1-11(2,3)8-5-6-9-10(7-8)15-16(12,13-4)14-9/h5-7H,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5723 kcal/mol

Physical Properties
Molecular Weight: 242.211 g/mol	logS: -3.64418	SlogP: 2.4396	Reactive groups: 0

Topological Properties
Globularity: 0.0694754	Sterimol/B1: 3.28028	Sterimol/B2: 3.57005	Sterimol/B3: 3.68146
Sterimol/B4: 4.53344	Sterimol/L: 14.2895

Surface and Volume Properties
Accessible surface: 446.527	Positive charged surface: 279.977	Negative charged surface: 166.55	Volume: 219.625
Hydrophobic surface: 313.59	Hydrophilic surface: 132.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.