MMsINC Database Search


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MMsINC code: MMs00746983

Type: Neutral
Formula: C₁₅H₁₅O₄P

SMILES:

P1(Oc2c(OC1c1ccccc1)cccc2)(OCC)=O

InChI:

InChI=1/C15H15O4P/c1-2-17-20(16)15(12-8-4-3-5-9-12)18-13-10-6-7-11-14(13)19-20/h3-11,15H,2H2,1H3/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2876 kcal/mol

Physical Properties
Molecular Weight: 290.255 g/mol	logS: -3.48852	SlogP: 3.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0809	Sterimol/B1: 2.43676	Sterimol/B2: 3.14448	Sterimol/B3: 3.72746
Sterimol/B4: 9.24282	Sterimol/L: 13.3814

Surface and Volume Properties
Accessible surface: 515.529	Positive charged surface: 307.392	Negative charged surface: 208.137	Volume: 265.25
Hydrophobic surface: 455.276	Hydrophilic surface: 60.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.