MMsINC Database Search


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MMsINC code: MMs02344230

Type: Neutral
Formula: C₁₁H₁₄BrNO₂

SMILES:

BrCCCNC(OCc1ccccc1)=O

InChI:

InChI=1/C11H14BrNO2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.5553 kcal/mol

Physical Properties
Molecular Weight: 272.142 g/mol	logS: -2.90313	SlogP: 2.9642	Reactive groups: 1

Topological Properties
Globularity: 0.0615099	Sterimol/B1: 3.00798	Sterimol/B2: 3.61715	Sterimol/B3: 3.62325
Sterimol/B4: 4.5174	Sterimol/L: 16.8011

Surface and Volume Properties
Accessible surface: 491.814	Positive charged surface: 269.377	Negative charged surface: 222.438	Volume: 229.25
Hydrophobic surface: 325.328	Hydrophilic surface: 166.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.