MMsINC Database Search


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MMsINC code: MMs01707454

Type: Ionized
Formula: C₁₈H₁₀F₂NO₂-

SMILES:

Fc1cccc(F)c1\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H11F2NO2/c19-15-5-3-6-16(20)13(15)9-8-11-10-14(18(22)23)12-4-1-2-7-17(12)21-11/h1-10H,(H,22,23)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6323 kcal/mol

Physical Properties
Molecular Weight: 310.279 g/mol	logS: -5.19343	SlogP: 3.0469	Reactive groups: 0

Topological Properties
Globularity: 0.0115354	Sterimol/B1: 2.49198	Sterimol/B2: 3.01101	Sterimol/B3: 3.55367
Sterimol/B4: 6.83139	Sterimol/L: 16.3478

Surface and Volume Properties
Accessible surface: 522.09	Positive charged surface: 229.864	Negative charged surface: 286.857	Volume: 274.125
Hydrophobic surface: 421.093	Hydrophilic surface: 100.997

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

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Parent related molecule:

MMs01707453
ENAMINE-ZINC06862477