MMsINC Database Search


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MMsINC code: MMs00528955

Type: Neutral
Formula: C₁₈H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H16BrNO4/c1-12-2-4-14(5-3-12)18(23)20-10-17(22)24-11-16(21)13-6-8-15(19)9-7-13/h2-9H,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3024 kcal/mol

Physical Properties
Molecular Weight: 390.233 g/mol	logS: -5.60274	SlogP: 2.91342	Reactive groups: 1

Topological Properties
Globularity: 0.00388778	Sterimol/B1: 2.37804	Sterimol/B2: 2.51213	Sterimol/B3: 2.87143
Sterimol/B4: 6.02376	Sterimol/L: 21.8361

Surface and Volume Properties
Accessible surface: 633.582	Positive charged surface: 302.871	Negative charged surface: 330.711	Volume: 327.875
Hydrophobic surface: 507.599	Hydrophilic surface: 125.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.