MMsINC Database Search


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MMsINC code: MMs03067430

Type: Neutral
Formula: C₁₈H₁₆FNO₃

SMILES:

Fc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CC(O)=O

InChI:

InChI=1/C18H16FNO3/c1-2-23-15-9-4-3-6-12(15)17-13(10-16(21)22)11-7-5-8-14(19)18(11)20-17/h3-9,20H,2,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0688 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -4.7734	SlogP: 3.99977	Reactive groups: 0

Topological Properties
Globularity: 0.314569	Sterimol/B1: 2.19151	Sterimol/B2: 4.04409	Sterimol/B3: 6.51788
Sterimol/B4: 8.90956	Sterimol/L: 13.4769

Surface and Volume Properties
Accessible surface: 538.179	Positive charged surface: 315.815	Negative charged surface: 219.216	Volume: 292.75
Hydrophobic surface: 407.325	Hydrophilic surface: 130.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03067431
PUBCHEM-ZINC03742518