MMsINC Database Search


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MMsINC code: MMs03281930

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4174 kcal/mol

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

Topological Properties
Globularity: 0.108899	Sterimol/B1: 3.20483	Sterimol/B2: 3.31362	Sterimol/B3: 4.11941
Sterimol/B4: 4.57625	Sterimol/L: 13.4851

Surface and Volume Properties
Accessible surface: 446.699	Positive charged surface: 279.63	Negative charged surface: 167.069	Volume: 219
Hydrophobic surface: 312.67	Hydrophilic surface: 134.029

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

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Ions/Tautomers related molecules: no related molecules available.