MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02339497

Type: Neutral
Formula: C₁₄H₁₃BrO

SMILES:

Brc1ccccc1Cc1cc(C)c(O)cc1

InChI:

InChI=1/C14H13BrO/c1-10-8-11(6-7-14(10)16)9-12-4-2-3-5-13(12)15/h2-8,16H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3209 kcal/mol

Physical Properties
Molecular Weight: 277.161 g/mol	logS: -4.07672	SlogP: 4.05389	Reactive groups: 0

Topological Properties
Globularity: 0.121769	Sterimol/B1: 2.99986	Sterimol/B2: 3.05369	Sterimol/B3: 4.04287
Sterimol/B4: 5.95457	Sterimol/L: 12.3471

Surface and Volume Properties
Accessible surface: 439.487	Positive charged surface: 230.403	Negative charged surface: 209.084	Volume: 235.875
Hydrophobic surface: 395.419	Hydrophilic surface: 44.068

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.