MMsINC Database Search


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MMsINC code: MMs03073192

Type: Neutral
Formula: C₂₁H₂₄FNO₃

SMILES:

Fc1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1cc(OCC)ccc1

InChI:

InChI=1/C21H24FNO3/c1-2-26-19-5-3-4-17(14-19)20(15-6-8-18(22)9-7-15)23-12-10-16(11-13-23)21(24)25/h3-9,14,16,20H,2,10-13H2,1H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3855 kcal/mol

Physical Properties
Molecular Weight: 357.425 g/mol	logS: -4.0015	SlogP: 4.2059	Reactive groups: 0

Topological Properties
Globularity: 0.114722	Sterimol/B1: 2.67279	Sterimol/B2: 4.27011	Sterimol/B3: 5.39678
Sterimol/B4: 8.87653	Sterimol/L: 16.6539

Surface and Volume Properties
Accessible surface: 611.675	Positive charged surface: 398.038	Negative charged surface: 213.637	Volume: 347.125
Hydrophobic surface: 491.631	Hydrophilic surface: 120.044

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.