MMsINC Database Search


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MMsINC code: MMs02996849

Type: Neutral
Formula: C₁₈H₁₇BrO

SMILES:

Brc1c2CCc3ccc(cc3C(=O)C)CCc(c1)cc2

InChI:

InChI=1/C18H17BrO/c1-12(20)17-10-13-2-3-14-5-7-16(18(19)11-14)9-8-15(17)6-4-13/h4-7,10-11H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.517 kcal/mol

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

Topological Properties
Globularity: 0.278992	Sterimol/B1: 2.02743	Sterimol/B2: 3.54194	Sterimol/B3: 3.68054
Sterimol/B4: 9.08889	Sterimol/L: 10.4041

Surface and Volume Properties
Accessible surface: 433.35	Positive charged surface: 223.347	Negative charged surface: 210.003	Volume: 274.5
Hydrophobic surface: 407.884	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.