MMsINC Database Search


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MMsINC code: MMs02553241

Type: Neutral
Formula: C₁₁H₇FO₂

SMILES:

Fc1cc(ccc1)-c1oc(cc1)C=O

InChI:

InChI=1/C11H7FO2/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8749 kcal/mol

Physical Properties
Molecular Weight: 190.173 g/mol	logS: -3.83272	SlogP: 2.8982	Reactive groups: 1

Topological Properties
Globularity: 2.92519e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 2.47988
Sterimol/B4: 5.31574	Sterimol/L: 12.5636

Surface and Volume Properties
Accessible surface: 380.249	Positive charged surface: 190.555	Negative charged surface: 189.694	Volume: 172.5
Hydrophobic surface: 304.4	Hydrophilic surface: 75.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.