MMsINC Database Search


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MMsINC code: MMs03067166

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(ccc(C)c2C)c1CC(O)=O

InChI:

InChI=1/C18H16FNO2/c1-10-3-8-14-15(9-16(21)22)18(20-17(14)11(10)2)12-4-6-13(19)7-5-12/h3-8,20H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2673 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -5.0302	SlogP: 4.21791	Reactive groups: 0

Topological Properties
Globularity: 0.0712854	Sterimol/B1: 3.28633	Sterimol/B2: 3.71343	Sterimol/B3: 4.03398
Sterimol/B4: 5.87426	Sterimol/L: 14.9536

Surface and Volume Properties
Accessible surface: 520.112	Positive charged surface: 284.092	Negative charged surface: 232.666	Volume: 279.75
Hydrophobic surface: 420.506	Hydrophilic surface: 99.606

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

MMs03067167
PUBCHEM-ZINC03742180