MMsINC Database Search


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MMsINC code: MMs03067164

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1ccccc1-c1[nH]c2c(ccc(C)c2C)c1CC(O)=O

InChI:

InChI=1/C18H16FNO2/c1-10-7-8-12-14(9-16(21)22)18(20-17(12)11(10)2)13-5-3-4-6-15(13)19/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)=68.2798 kcal/mol

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

Topological Properties
Globularity: 0.0712597	Sterimol/B1: 3.10268	Sterimol/B2: 3.24682	Sterimol/B3: 4.13305
Sterimol/B4: 5.9746	Sterimol/L: 14.6637

Surface and Volume Properties
Accessible surface: 517.757	Positive charged surface: 297.946	Negative charged surface: 216.456	Volume: 282
Hydrophobic surface: 425.398	Hydrophilic surface: 92.359

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

MMs03067165
PUBCHEM-ZINC03742178