MMsINC Database Search


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MMsINC code: MMs03072011

Type: Ionized
Formula: C₂₀H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)CCCC)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H18FNO2/c1-2-3-4-13-5-10-18-16(11-13)17(20(23)24)12-19(22-18)14-6-8-15(21)9-7-14/h5-12H,2-4H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6638 kcal/mol

Physical Properties
Molecular Weight: 322.359 g/mol	logS: -6.91301	SlogP: 3.74697	Reactive groups: 0

Topological Properties
Globularity: 0.0385882	Sterimol/B1: 2.2116	Sterimol/B2: 3.92003	Sterimol/B3: 4.67064
Sterimol/B4: 5.93674	Sterimol/L: 18.8881

Surface and Volume Properties
Accessible surface: 587.236	Positive charged surface: 313.237	Negative charged surface: 264.069	Volume: 309.75
Hydrophobic surface: 466.602	Hydrophilic surface: 120.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03072010
PUBCHEM-ZINC03757443