MMsINC Database Search


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MMsINC code: MMs01662024

Type: Ionized
Formula: C₁₈H₁₁FNO₂-

SMILES:

Fc1cc(ccc1)\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H12FNO2/c19-13-5-3-4-12(10-13)8-9-14-11-16(18(21)22)15-6-1-2-7-17(15)20-14/h1-11H,(H,21,22)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4143 kcal/mol

Physical Properties
Molecular Weight: 292.289 g/mol	logS: -4.89845	SlogP: 2.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0181192	Sterimol/B1: 2.63723	Sterimol/B2: 3.07758	Sterimol/B3: 3.5422
Sterimol/B4: 6.83971	Sterimol/L: 16.3181

Surface and Volume Properties
Accessible surface: 522.054	Positive charged surface: 237.718	Negative charged surface: 279.534	Volume: 272.5
Hydrophobic surface: 418.953	Hydrophilic surface: 103.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01662023
ENAMINE-ZINC06345128