MMsINC Database Search


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MMsINC code: MMs01073395

Type: Neutral
Formula: C₁₈H₁₃FO₄

SMILES:

Fc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OC(=O)C)cc2

InChI:

InChI=1/C18H13FO4/c1-10-17(12-3-5-13(19)6-4-12)18(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5233 kcal/mol

Physical Properties
Molecular Weight: 312.296 g/mol	logS: -5.21394	SlogP: 3.7573	Reactive groups: 1

Topological Properties
Globularity: 0.0413752	Sterimol/B1: 2.23156	Sterimol/B2: 2.91178	Sterimol/B3: 3.62283
Sterimol/B4: 6.57521	Sterimol/L: 17.632

Surface and Volume Properties
Accessible surface: 540.519	Positive charged surface: 283.059	Negative charged surface: 257.461	Volume: 280.375
Hydrophobic surface: 463.854	Hydrophilic surface: 76.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.