MMsINC Database Search


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MMsINC code: MMs01535411

Type: Neutral
Formula: C₁₇H₁₄FNO₂

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2)c1CCC(O)=O

InChI:

InChI=1/C17H14FNO2/c18-12-7-5-11(6-8-12)17-14(9-10-16(20)21)13-3-1-2-4-15(13)19-17/h1-8,19H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5989 kcal/mol

Physical Properties
Molecular Weight: 283.302 g/mol	logS: -4.27773	SlogP: 3.99117	Reactive groups: 0

Topological Properties
Globularity: 0.101001	Sterimol/B1: 3.19688	Sterimol/B2: 3.43665	Sterimol/B3: 4.70303
Sterimol/B4: 6.35618	Sterimol/L: 14.0987

Surface and Volume Properties
Accessible surface: 509.048	Positive charged surface: 265.576	Negative charged surface: 238.478	Volume: 264.875
Hydrophobic surface: 388.582	Hydrophilic surface: 120.466

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

MMs01535412
ENAMINE-ZINC04218460