MMsINC Database Search


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MMsINC code: MMs00122901

Type: Neutral
Formula: C₁₇H₁₄FNO₃

SMILES:

Fc1ccccc1NC(=O)C1(OC(=O)c2c(C1)cccc2)C

InChI:

InChI=1/C17H14FNO3/c1-17(16(21)19-14-9-5-4-8-13(14)18)10-11-6-2-3-7-12(11)15(20)22-17/h2-9H,10H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5163 kcal/mol

Physical Properties
Molecular Weight: 299.301 g/mol	logS: -4.5691	SlogP: 2.93597	Reactive groups: 0

Topological Properties
Globularity: 0.167732	Sterimol/B1: 2.14034	Sterimol/B2: 3.18091	Sterimol/B3: 5.04556
Sterimol/B4: 8.04312	Sterimol/L: 13.2486

Surface and Volume Properties
Accessible surface: 501.742	Positive charged surface: 263.33	Negative charged surface: 238.412	Volume: 270.5
Hydrophobic surface: 415.716	Hydrophilic surface: 86.026

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

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.