MMsINC Database Search


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MMsINC code: MMs00500958

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1ccc(cc1)C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H16FNO/c1-10-7-15-14(12-3-5-13(18)6-4-12)9-17(20)19-16(15)8-11(10)2/h3-8,14H,9H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.775 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -4.53804	SlogP: 3.91664	Reactive groups: 0

Topological Properties
Globularity: 0.209212	Sterimol/B1: 2.40267	Sterimol/B2: 3.80237	Sterimol/B3: 4.57087
Sterimol/B4: 7.26229	Sterimol/L: 12.6839

Surface and Volume Properties
Accessible surface: 483.492	Positive charged surface: 267.296	Negative charged surface: 216.196	Volume: 258
Hydrophobic surface: 421.47	Hydrophilic surface: 62.022

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

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.