MMsINC Database Search


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MMsINC code: MMs02997526

Type: Neutral
Formula: C₁₈H₁₇BrO

SMILES:

Brc1c2CCc3cc(c(CCc(c1)cc2)cc3)C(=O)C

InChI:

InChI=1/C18H17BrO/c1-12(20)17-10-13-2-6-15(17)7-3-14-5-9-16(8-4-13)18(19)11-14/h2,5-6,9-11H,3-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=267.753 kcal/mol

Physical Properties
Molecular Weight: 329.237 g/mol	logS: -5.81119	SlogP: 4.53538	Reactive groups: 0

Topological Properties
Globularity: 0.271905	Sterimol/B1: 2.06413	Sterimol/B2: 3.55426	Sterimol/B3: 3.66847
Sterimol/B4: 7.46343	Sterimol/L: 10.555

Surface and Volume Properties
Accessible surface: 435.721	Positive charged surface: 224.011	Negative charged surface: 211.71	Volume: 275.125
Hydrophobic surface: 410.255	Hydrophilic surface: 25.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.