MMsINC Database Search


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MMsINC code: MMs01861246

Type: Neutral
Formula: C₂₀H₁₆BrNO₅

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(ccc(OC(=O)N3CCOCC3)c2)C\1=O

InChI:

InChI=1/C20H16BrNO5/c21-14-3-1-2-13(10-14)11-18-19(23)16-5-4-15(12-17(16)27-18)26-20(24)22-6-8-25-9-7-22/h1-5,10-12H,6-9H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.923 kcal/mol

Physical Properties
Molecular Weight: 430.254 g/mol	logS: -6.01175	SlogP: 3.8963	Reactive groups: 1

Topological Properties
Globularity: 0.0410446	Sterimol/B1: 2.59336	Sterimol/B2: 2.84117	Sterimol/B3: 4.32048
Sterimol/B4: 5.48079	Sterimol/L: 20.8035

Surface and Volume Properties
Accessible surface: 645.954	Positive charged surface: 375.235	Negative charged surface: 270.719	Volume: 350.125
Hydrophobic surface: 580.104	Hydrophilic surface: 65.85

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.