MMsINC Database Search


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MMsINC code: MMs00613858

Type: Neutral
Formula: C₁₇H₁₁FO₂

SMILES:

Fc1ccc(cc1)CC1=CC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H11FO2/c18-13-7-5-11(6-8-13)9-12-10-16(19)14-3-1-2-4-15(14)17(12)20/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1373 kcal/mol

Physical Properties
Molecular Weight: 266.271 g/mol	logS: -4.7833	SlogP: 3.37377	Reactive groups: 1

Topological Properties
Globularity: 0.114373	Sterimol/B1: 2.86989	Sterimol/B2: 3.91541	Sterimol/B3: 4.78833
Sterimol/B4: 5.05046	Sterimol/L: 13.7542

Surface and Volume Properties
Accessible surface: 466.528	Positive charged surface: 230.842	Negative charged surface: 235.686	Volume: 249
Hydrophobic surface: 401.461	Hydrophilic surface: 65.067

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.