MMsINC Database Search


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MMsINC code: MMs00728676

Type: Neutral
Formula: C₁₄H₂₀BrNO₃

SMILES:

Brc1ccc(cc1)C(O)CCNC(C(C)C)C(O)=O

InChI:

InChI=1/C14H20BrNO3/c1-9(2)13(14(18)19)16-8-7-12(17)10-3-5-11(15)6-4-10/h3-6,9,12-13,16-17H,7-8H2,1-2H3,(H,18,19)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4861 kcal/mol

Physical Properties
Molecular Weight: 330.222 g/mol	logS: -2.94159	SlogP: 2.6669	Reactive groups: 0

Topological Properties
Globularity: 0.0545162	Sterimol/B1: 3.56603	Sterimol/B2: 3.83919	Sterimol/B3: 4.0047
Sterimol/B4: 4.75439	Sterimol/L: 17.2139

Surface and Volume Properties
Accessible surface: 543.182	Positive charged surface: 300.891	Negative charged surface: 242.292	Volume: 284.75
Hydrophobic surface: 382.741	Hydrophilic surface: 160.441

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