MMsINC Database Search


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MMsINC code: MMs03067418

Type: Neutral
Formula: C₁₆H₁₁ClFNO₂

SMILES:

Clc1ccccc1-c1[nH]c2c(cccc2F)c1CC(O)=O

InChI:

InChI=1/C16H11ClFNO2/c17-12-6-2-1-4-10(12)15-11(8-14(20)21)9-5-3-7-13(18)16(9)19-15/h1-7,19H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9398 kcal/mol

Physical Properties
Molecular Weight: 303.72 g/mol	logS: -5.1301	SlogP: 4.25447	Reactive groups: 0

Topological Properties
Globularity: 0.129505	Sterimol/B1: 2.4878	Sterimol/B2: 3.64718	Sterimol/B3: 5.82694
Sterimol/B4: 6.73486	Sterimol/L: 13.7915

Surface and Volume Properties
Accessible surface: 495.623	Positive charged surface: 237.706	Negative charged surface: 254.556	Volume: 260.125
Hydrophobic surface: 390.792	Hydrophilic surface: 104.831

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

MMs03067419
PUBCHEM-ZINC03742505