MMsINC Database Search


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MMsINC code: MMs01657794

Type: Neutral
Formula: C₂₀H₁₇FO₅

SMILES:

Fc1cc(OC)ccc1C(OCC1=CC(Oc2c1ccc(C)c2C)=O)=O

InChI:

InChI=1/C20H17FO5/c1-11-4-6-15-13(8-18(22)26-19(15)12(11)2)10-25-20(23)16-7-5-14(24-3)9-17(16)21/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4692 kcal/mol

Physical Properties
Molecular Weight: 356.349 g/mol	logS: -5.93641	SlogP: 3.61054	Reactive groups: 0

Topological Properties
Globularity: 0.00565737	Sterimol/B1: 2.38059	Sterimol/B2: 2.51196	Sterimol/B3: 3.17169
Sterimol/B4: 6.566	Sterimol/L: 19.7599

Surface and Volume Properties
Accessible surface: 600.517	Positive charged surface: 349.907	Negative charged surface: 250.609	Volume: 322.5
Hydrophobic surface: 492.388	Hydrophilic surface: 108.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.