MMsINC Database Search


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MMsINC code: MMs02322405

Type: Neutral
Formula: C₇H₁₂BrNO₃

SMILES:

BrC(C(C)C)C(=O)NCC(O)=O

InChI:

InChI=1/C7H12BrNO3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9498 kcal/mol

Physical Properties
Molecular Weight: 238.081 g/mol	logS: -1.58323	SlogP: 1.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0959451	Sterimol/B1: 2.16427	Sterimol/B2: 3.21865	Sterimol/B3: 3.6338
Sterimol/B4: 6.37895	Sterimol/L: 12.758

Surface and Volume Properties
Accessible surface: 396.026	Positive charged surface: 208.891	Negative charged surface: 187.135	Volume: 182.25
Hydrophobic surface: 141.763	Hydrophilic surface: 254.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02322406
NCID-ZINC01690013