MMsINC Database Search


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MMsINC code: MMs02793533

Type: Neutral
Formula: C₁₇H₁₆BrFO₄

SMILES:

Brc1cc(OC)c(OC)cc1CCC(Oc1ccc(F)cc1)=O

InChI:

InChI=1/C17H16BrFO4/c1-21-15-9-11(14(18)10-16(15)22-2)3-8-17(20)23-13-6-4-12(19)5-7-13/h4-7,9-10H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4763 kcal/mol

Physical Properties
Molecular Weight: 383.213 g/mol	logS: -4.92846	SlogP: 4.14357	Reactive groups: 0

Topological Properties
Globularity: 0.0214793	Sterimol/B1: 2.27035	Sterimol/B2: 2.63006	Sterimol/B3: 3.3103
Sterimol/B4: 8.28166	Sterimol/L: 18.4925

Surface and Volume Properties
Accessible surface: 595.157	Positive charged surface: 346.918	Negative charged surface: 248.239	Volume: 312.875
Hydrophobic surface: 545.408	Hydrophilic surface: 49.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.