MMsINC Database Search


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MMsINC code: MMs01740931

Type: Neutral
Formula: C₁₈H₁₃FO₅

SMILES:

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

InChI:

InChI=1/C18H13FO5/c1-2-23-18(22)17-15(10-3-5-11(19)6-4-10)16(21)13-8-7-12(20)9-14(13)24-17/h3-9,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9427 kcal/mol

Physical Properties
Molecular Weight: 328.295 g/mol	logS: -5.22649	SlogP: 3.0808	Reactive groups: 1

Topological Properties
Globularity: 0.0615211	Sterimol/B1: 2.03274	Sterimol/B2: 3.18813	Sterimol/B3: 3.61007
Sterimol/B4: 9.94583	Sterimol/L: 14.3083

Surface and Volume Properties
Accessible surface: 556.582	Positive charged surface: 331.292	Negative charged surface: 225.29	Volume: 286.75
Hydrophobic surface: 430.586	Hydrophilic surface: 125.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.