MMsINC Database Search


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MMsINC code: MMs01707453

Type: Neutral
Formula: C₁₈H₁₁F₂NO₂

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)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2 kcal/mol

Physical Properties
Molecular Weight: 311.287 g/mol	logS: -4.93298	SlogP: 4.3816	Reactive groups: 0

Topological Properties
Globularity: 0.02658	Sterimol/B1: 3.01413	Sterimol/B2: 3.25873	Sterimol/B3: 3.54382
Sterimol/B4: 7.32108	Sterimol/L: 16.1147

Surface and Volume Properties
Accessible surface: 526.209	Positive charged surface: 261.365	Negative charged surface: 259.309	Volume: 275.5
Hydrophobic surface: 419.568	Hydrophilic surface: 106.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01707454
ENAMINE-ZINC06862477