MMsINC Database Search


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MMsINC code: MMs02463925

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

BrC1=NOC(C1)C(O)C(OC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C18H16BrNO4/c19-15-11-14(24-20-15)16(21)18(22)23-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,16-17,21H,11H2/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2404 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -5.07112	SlogP: 3.2729	Reactive groups: 0

Topological Properties
Globularity: 0.150498	Sterimol/B1: 2.45745	Sterimol/B2: 3.51865	Sterimol/B3: 4.14673
Sterimol/B4: 9.09499	Sterimol/L: 15.5442

Surface and Volume Properties
Accessible surface: 602.249	Positive charged surface: 269.581	Negative charged surface: 332.669	Volume: 324.875
Hydrophobic surface: 497.57	Hydrophilic surface: 104.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.