MMsINC Database Search


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MMsINC code: MMs03072010

Type: Neutral
Formula: C₂₀H₁₈FNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0234 kcal/mol

Physical Properties
Molecular Weight: 323.367 g/mol	logS: -6.65256	SlogP: 5.08167	Reactive groups: 0

Topological Properties
Globularity: 0.0328816	Sterimol/B1: 2.08586	Sterimol/B2: 4.35573	Sterimol/B3: 4.57018
Sterimol/B4: 6.30446	Sterimol/L: 18.7744

Surface and Volume Properties
Accessible surface: 584.445	Positive charged surface: 331.195	Negative charged surface: 242.893	Volume: 312
Hydrophobic surface: 453.321	Hydrophilic surface: 131.124

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03072011
PUBCHEM-ZINC03757443