MMsINC Database Search


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MMsINC code: MMs01591748

Type: Neutral
Formula: C₁₇H₁₁FO₂

SMILES:

Fc1ccc(cc1)\C=C\C(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C17H11FO2/c18-14-8-5-12(6-9-14)7-10-15(19)17-11-13-3-1-2-4-16(13)20-17/h1-11H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4874 kcal/mol

Physical Properties
Molecular Weight: 266.271 g/mol	logS: -5.85674	SlogP: 4.468	Reactive groups: 1

Topological Properties
Globularity: 2.61436e-07	Sterimol/B1: 2.09914	Sterimol/B2: 2.10102	Sterimol/B3: 3.91405
Sterimol/B4: 4.96076	Sterimol/L: 16.738

Surface and Volume Properties
Accessible surface: 505.482	Positive charged surface: 237.038	Negative charged surface: 262.601	Volume: 252
Hydrophobic surface: 462.654	Hydrophilic surface: 42.828

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.