MMsINC Database Search


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MMsINC code: MMs01014116

Type: Ionized
Formula: C₁₉H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C19H18FNO2/c20-16-10-8-14(9-11-16)12-21-13-15(4-3-7-19(22)23)17-5-1-2-6-18(17)21/h1-2,5-6,8-11,13H,3-4,7,12H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8701 kcal/mol

Physical Properties
Molecular Weight: 310.348 g/mol	logS: -4.00668	SlogP: 3.16767	Reactive groups: 0

Topological Properties
Globularity: 0.0863761	Sterimol/B1: 2.44286	Sterimol/B2: 2.64932	Sterimol/B3: 4.45488
Sterimol/B4: 8.32608	Sterimol/L: 15.9013

Surface and Volume Properties
Accessible surface: 555.526	Positive charged surface: 297.668	Negative charged surface: 253.678	Volume: 302.25
Hydrophobic surface: 444.351	Hydrophilic surface: 111.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01014115
CHEMDIV-ZINC06751208