MMsINC Database Search


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MMsINC code: MMs00058018

Type: Neutral
Formula: C₁₄H₁₉BrO

SMILES:

BrC1(CC1CCCC)C(O)c1ccccc1

InChI:

InChI=1/C14H19BrO/c1-2-3-9-12-10-14(12,15)13(16)11-7-5-4-6-8-11/h4-8,12-13,16H,2-3,9-10H2,1H3/t12-,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0691 kcal/mol

Physical Properties
Molecular Weight: 283.209 g/mol	logS: -4.54924	SlogP: 4.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0573038	Sterimol/B1: 3.61455	Sterimol/B2: 3.76536	Sterimol/B3: 3.80486
Sterimol/B4: 4.12288	Sterimol/L: 16.0465

Surface and Volume Properties
Accessible surface: 486.521	Positive charged surface: 292.597	Negative charged surface: 193.924	Volume: 258.75
Hydrophobic surface: 412.235	Hydrophilic surface: 74.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.