MMsINC Database Search


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MMsINC code: MMs03072996

Type: Neutral
Formula: C₁₇H₁₄FNO₂

SMILES:

Fc1cc2c([nH]c(-c3cc(ccc3)C)c2CC(O)=O)cc1

InChI:

InChI=1/C17H14FNO2/c1-10-3-2-4-11(7-10)17-14(9-16(20)21)13-8-12(18)5-6-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3397 kcal/mol

Physical Properties
Molecular Weight: 283.302 g/mol	logS: -4.86973	SlogP: 3.90949	Reactive groups: 0

Topological Properties
Globularity: 0.102599	Sterimol/B1: 2.76207	Sterimol/B2: 3.19988	Sterimol/B3: 4.6783
Sterimol/B4: 7.27144	Sterimol/L: 14.3692

Surface and Volume Properties
Accessible surface: 504.837	Positive charged surface: 271.914	Negative charged surface: 228.926	Volume: 264.75
Hydrophobic surface: 397.416	Hydrophilic surface: 107.421

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03072997
PUBCHEM-ZINC03759885