MMsINC Database Search


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MMsINC code: MMs02110590

Type: Neutral
Formula: C₁₇H₁₄FNO₃

SMILES:

Fc1cc(C)c(NC(=O)\C=C\c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C17H14FNO3/c1-11-8-13(18)4-5-14(11)19-17(20)7-3-12-2-6-15-16(9-12)22-10-21-15/h2-9H,10H2,1H3,(H,19,20)/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3349 kcal/mol

Physical Properties
Molecular Weight: 299.301 g/mol	logS: -4.27124	SlogP: 3.51472	Reactive groups: 0

Topological Properties
Globularity: 0.0100325	Sterimol/B1: 2.02376	Sterimol/B2: 2.20703	Sterimol/B3: 2.95325
Sterimol/B4: 6.6994	Sterimol/L: 18.4383

Surface and Volume Properties
Accessible surface: 536.424	Positive charged surface: 301.427	Negative charged surface: 234.997	Volume: 273.125
Hydrophobic surface: 442.86	Hydrophilic surface: 93.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.