MMsINC Database Search


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MMsINC code: MMs00427111

Type: Neutral
Formula: C₁₈H₁₈FNO

SMILES:

Fc1cc2C3OCCCC3C(Nc2cc1)c1ccccc1

InChI:

InChI=1/C18H18FNO/c19-13-8-9-16-15(11-13)18-14(7-4-10-21-18)17(20-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14,17-18,20H,4,7,10H2/t14-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0491 kcal/mol

Physical Properties
Molecular Weight: 283.346 g/mol	logS: -4.13797	SlogP: 4.6512	Reactive groups: 0

Topological Properties
Globularity: 0.311109	Sterimol/B1: 2.14044	Sterimol/B2: 2.42025	Sterimol/B3: 5.31493
Sterimol/B4: 8.41041	Sterimol/L: 12.1623

Surface and Volume Properties
Accessible surface: 484.955	Positive charged surface: 307.482	Negative charged surface: 177.473	Volume: 272
Hydrophobic surface: 457.191	Hydrophilic surface: 27.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.