MMsINC Database Search


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MMsINC code: MMs02840965

Type: Neutral
Formula: C₁₃H₁₇O₆P

SMILES:

P(OC)(OC)(O\C(=C/C(Oc1ccc(cc1)C)=O)\C)=O

InChI:

InChI=1/C13H17O6P/c1-10-5-7-12(8-6-10)18-13(14)9-11(2)19-20(15,16-3)17-4/h5-9H,1-4H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6501 kcal/mol

Physical Properties
Molecular Weight: 300.247 g/mol	logS: -2.93731	SlogP: 2.15152	Reactive groups: 0

Topological Properties
Globularity: 0.0192984	Sterimol/B1: 2.36425	Sterimol/B2: 3.37028	Sterimol/B3: 4.29015
Sterimol/B4: 6.05713	Sterimol/L: 15.9832

Surface and Volume Properties
Accessible surface: 534.114	Positive charged surface: 341.617	Negative charged surface: 192.497	Volume: 272
Hydrophobic surface: 460.41	Hydrophilic surface: 73.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.