MMsINC Database Search


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MMsINC code: MMs03069090

Type: Ionized
Formula: C₁₈H₁₅FNO₃-

SMILES:

Fc1ccc(cc1)COc1cc2c([nH]c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H16FNO3/c1-11-15(9-18(21)22)16-8-14(6-7-17(16)20-11)23-10-12-2-4-13(19)5-3-12/h2-8,20H,9-10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5948 kcal/mol

Physical Properties
Molecular Weight: 312.32 g/mol	logS: -4.39275	SlogP: 2.75319	Reactive groups: 0

Topological Properties
Globularity: 0.0445932	Sterimol/B1: 3.28172	Sterimol/B2: 3.53288	Sterimol/B3: 4.7554
Sterimol/B4: 5.32042	Sterimol/L: 16.7485

Surface and Volume Properties
Accessible surface: 555.261	Positive charged surface: 284.936	Negative charged surface: 265.893	Volume: 289.25
Hydrophobic surface: 439.261	Hydrophilic surface: 116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03069089
PUBCHEM-ZINC03748642