MMsINC Database Search


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MMsINC code: MMs02332705

Type: Neutral
Formula: C₁₃H₁₆BrNO₃

SMILES:

BrCC(=O)NCCCCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H16BrNO3/c14-9-12(16)15-8-2-1-3-10-4-6-11(7-5-10)13(17)18/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5759 kcal/mol

Physical Properties
Molecular Weight: 314.179 g/mol	logS: -3.3724	SlogP: 2.21857	Reactive groups: 1

Topological Properties
Globularity: 0.0499267	Sterimol/B1: 2.42253	Sterimol/B2: 3.53028	Sterimol/B3: 3.81068
Sterimol/B4: 4.83787	Sterimol/L: 18.9031

Surface and Volume Properties
Accessible surface: 537.168	Positive charged surface: 301.152	Negative charged surface: 236.017	Volume: 264
Hydrophobic surface: 301.042	Hydrophilic surface: 236.126

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02332706
NCID-ZINC01703694