MMsINC Database Search


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MMsINC code: MMs01505388

Type: Neutral
Formula: C₁₆H₁₄FNO₂

SMILES:

Fc1ccccc1NC(=O)\C=C\c1cc(OC)ccc1

InChI:

InChI=1/C16H14FNO2/c1-20-13-6-4-5-12(11-13)9-10-16(19)18-15-8-3-2-7-14(15)17/h2-11H,1H3,(H,18,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9644 kcal/mol

Physical Properties
Molecular Weight: 271.291 g/mol	logS: -4.20605	SlogP: 3.4862	Reactive groups: 0

Topological Properties
Globularity: 0.00922975	Sterimol/B1: 2.38818	Sterimol/B2: 2.83715	Sterimol/B3: 3.06753
Sterimol/B4: 5.08816	Sterimol/L: 18.1775

Surface and Volume Properties
Accessible surface: 518.594	Positive charged surface: 298.644	Negative charged surface: 219.95	Volume: 257.5
Hydrophobic surface: 463.369	Hydrophilic surface: 55.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.