MMsINC Database Search


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MMsINC code: MMs03116633

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₅

SMILES:

Brc1cc(OCCCC(OC(C(=O)NC(=O)N)C)=O)ccc1

InChI:

InChI=1/C14H17BrN2O5/c1-9(13(19)17-14(16)20)22-12(18)6-3-7-21-11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7H2,1H3,(H3,16,17,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0488 kcal/mol

Physical Properties
Molecular Weight: 373.203 g/mol	logS: -3.85181	SlogP: 1.7347	Reactive groups: 1

Topological Properties
Globularity: 0.026391	Sterimol/B1: 2.33724	Sterimol/B2: 2.40189	Sterimol/B3: 4.38232
Sterimol/B4: 6.47043	Sterimol/L: 20.1551

Surface and Volume Properties
Accessible surface: 612.743	Positive charged surface: 333.24	Negative charged surface: 279.503	Volume: 300.75
Hydrophobic surface: 394.543	Hydrophilic surface: 218.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.