MMsINC Database Search


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MMsINC code: MMs02100380

Type: Neutral
Formula: C₁₃H₁₁FO₃

SMILES:

Fc1ccc(cc1)COC=1C(=O)C=COC=1C

InChI:

InChI=1/C13H11FO3/c1-9-13(12(15)6-7-16-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1333 kcal/mol

Physical Properties
Molecular Weight: 234.226 g/mol	logS: -3.41239	SlogP: 2.9532	Reactive groups: 1

Topological Properties
Globularity: 0.0362408	Sterimol/B1: 2.15275	Sterimol/B2: 2.15288	Sterimol/B3: 3.49282
Sterimol/B4: 6.49142	Sterimol/L: 14.3616

Surface and Volume Properties
Accessible surface: 433.633	Positive charged surface: 217.601	Negative charged surface: 216.032	Volume: 213.125
Hydrophobic surface: 389.586	Hydrophilic surface: 44.047

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.