MMsINC Database Search


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MMsINC code: MMs00044026

Type: Neutral
Formula: C₁₅H₁₃FO₃

SMILES:

Fc1cc(ccc1)COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H13FO3/c1-18-15(17)12-5-7-14(8-6-12)19-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0551 kcal/mol

Physical Properties
Molecular Weight: 260.264 g/mol	logS: -3.87987	SlogP: 3.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0479287	Sterimol/B1: 2.5073	Sterimol/B2: 3.66243	Sterimol/B3: 3.81871
Sterimol/B4: 4.94684	Sterimol/L: 17.1063

Surface and Volume Properties
Accessible surface: 505.51	Positive charged surface: 299.513	Negative charged surface: 205.996	Volume: 244.125
Hydrophobic surface: 455.073	Hydrophilic surface: 50.437

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.