MMsINC Database Search


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MMsINC code: MMs00831644

Type: Neutral
Formula: C₁₇H₁₃FO₄

SMILES:

Fc1cc(ccc1)COc1cc2c(oc(C)c2C(O)=O)cc1

InChI:

InChI=1/C17H13FO4/c1-10-16(17(19)20)14-8-13(5-6-15(14)22-10)21-9-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7943 kcal/mol

Physical Properties
Molecular Weight: 300.285 g/mol	logS: -5.22626	SlogP: 4.42392	Reactive groups: 0

Topological Properties
Globularity: 0.0507202	Sterimol/B1: 3.64993	Sterimol/B2: 3.80468	Sterimol/B3: 4.57885
Sterimol/B4: 5.30317	Sterimol/L: 16.6217

Surface and Volume Properties
Accessible surface: 545.028	Positive charged surface: 276.005	Negative charged surface: 263.488	Volume: 270.75
Hydrophobic surface: 434.182	Hydrophilic surface: 110.846

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00831645
CHEMDIV-ZINC00086268