MMsINC Database Search


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

ENAMINE-ZINC02725741

MMsINC code: MMs01286396

Type: Neutral
Formula: C₉H₁₂BrNO

SMILES:

Brc1ccc(OCCNC)cc1

InChI:

InChI=1/C9H12BrNO/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5287 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 230.105 g/mol	logS: -2.29259	SlogP: 2.0473	Reactive groups: 0

Topological Properties
Globularity: 0.0424161	Sterimol/B1: 2.39166	Sterimol/B2: 3.2199	Sterimol/B3: 3.3334
Sterimol/B4: 4.16099	Sterimol/L: 14.3346

Surface and Volume Properties
Accessible surface: 418.066	Positive charged surface: 252.123	Negative charged surface: 165.943	Volume: 192.375
Hydrophobic surface: 388.251	Hydrophilic surface: 29.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01286397
ENAMINE-ZINC02725741