MMsINC Database Search


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

MMsINC code: MMs02516888

Type: Ionized
Formula: C₁₆H₁₆O₅P-

SMILES:

P1(OC(C([O-])C1(O)c1ccccc1)c1ccccc1)(OC)=O

InChI:

InChI=1/C16H16O5P/c1-20-22(19)16(18,13-10-6-3-7-11-13)15(17)14(21-22)12-8-4-2-5-9-12/h2-11,14-15,18H,1H3/q-1/t14-,15-,16-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.53 kcal/mol

Physical Properties
Molecular Weight: 319.273 g/mol	logS: -3.01842	SlogP: 2.5786	Reactive groups: 0

Topological Properties
Globularity: 0.132516	Sterimol/B1: 2.24971	Sterimol/B2: 3.68814	Sterimol/B3: 4.33873
Sterimol/B4: 8.95413	Sterimol/L: 14.5872

Surface and Volume Properties
Accessible surface: 517.658	Positive charged surface: 283.538	Negative charged surface: 234.12	Volume: 287.25
Hydrophobic surface: 423.395	Hydrophilic surface: 94.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

Parent related molecule:

MMs02516887
NCID-ZINC06010162