MMsINC Database Search


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MMsINC code: MMs02322527

Type: Neutral
Formula: C₁₂H₁₄BrNO₃

SMILES:

BrC(C(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C12H14BrNO3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1908 kcal/mol

Physical Properties
Molecular Weight: 300.152 g/mol	logS: -3.00906	SlogP: 2.00177	Reactive groups: 0

Topological Properties
Globularity: 0.13152	Sterimol/B1: 2.99516	Sterimol/B2: 3.75399	Sterimol/B3: 3.88541
Sterimol/B4: 7.41199	Sterimol/L: 11.9317

Surface and Volume Properties
Accessible surface: 470.787	Positive charged surface: 237.876	Negative charged surface: 232.911	Volume: 245.25
Hydrophobic surface: 266.81	Hydrophilic surface: 203.977

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

MMs02322528
NCID-ZINC01690195