MMsINC Database Search


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

MMsINC code: MMs02293383

Type: Neutral
Formula: C₁₆H₁₁FO₅

SMILES:

Fc1ccc(cc1)C=1Oc2c(C(=O)C=1OC)c(O)cc(O)c2

InChI:

InChI=1/C16H11FO5/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,18-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.356 kcal/mol

Physical Properties
Molecular Weight: 302.257 g/mol	logS: -4.20598	SlogP: 2.8272	Reactive groups: 1

Topological Properties
Globularity: 0.0646566	Sterimol/B1: 2.14656	Sterimol/B2: 2.20534	Sterimol/B3: 4.3443
Sterimol/B4: 7.04579	Sterimol/L: 14.3923

Surface and Volume Properties
Accessible surface: 496.178	Positive charged surface: 303.935	Negative charged surface: 192.243	Volume: 256.625
Hydrophobic surface: 368.798	Hydrophilic surface: 127.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.