MMsINC Database Search


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MMsINC code: MMs01672873

Type: Neutral
Formula: C₂₀H₂₂FNO₅

SMILES:

Fc1ccc(cc1)CC(OC(C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C)=O

InChI:

InChI=1/C20H22FNO5/c1-5-26-20(25)17-11(2)18(22-12(17)3)19(24)13(4)27-16(23)10-14-6-8-15(21)9-7-14/h6-9,13,22H,5,10H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.249 kcal/mol

Physical Properties
Molecular Weight: 375.396 g/mol	logS: -4.32846	SlogP: 3.30441	Reactive groups: 1

Topological Properties
Globularity: 0.0537669	Sterimol/B1: 3.58791	Sterimol/B2: 4.0679	Sterimol/B3: 4.94566
Sterimol/B4: 5.123	Sterimol/L: 21.2293

Surface and Volume Properties
Accessible surface: 680.08	Positive charged surface: 401.645	Negative charged surface: 278.435	Volume: 352.25
Hydrophobic surface: 530.977	Hydrophilic surface: 149.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.