MMsINC Database Search


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MMsINC code: MMs02852395

Type: Neutral
Formula: C₁₄H₂₁BrO₂

SMILES:

Brc1ccc(cc1)C(O)(CC(O)(CC)CC)C

InChI:

InChI=1/C14H21BrO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0429 kcal/mol

Physical Properties
Molecular Weight: 301.224 g/mol	logS: -3.63069	SlogP: 3.9093	Reactive groups: 0

Topological Properties
Globularity: 0.120844	Sterimol/B1: 2.232	Sterimol/B2: 3.04241	Sterimol/B3: 3.834
Sterimol/B4: 6.61221	Sterimol/L: 14.3182

Surface and Volume Properties
Accessible surface: 485.426	Positive charged surface: 262.445	Negative charged surface: 222.981	Volume: 268.25
Hydrophobic surface: 386.57	Hydrophilic surface: 98.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.