MMsINC Database Search


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MMsINC code: MMs00124818

Type: Neutral
Formula: C₁₅H₁₆BrNO

SMILES:

BrCCn1c2c(CCCC2=O)c2cc(ccc12)C

InChI:

InChI=1/C15H16BrNO/c1-10-5-6-13-12(9-10)11-3-2-4-14(18)15(11)17(13)8-7-16/h5-6,9H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.602 kcal/mol

Physical Properties
Molecular Weight: 306.203 g/mol	logS: -3.86163	SlogP: 4.12999	Reactive groups: 1

Topological Properties
Globularity: 0.0644342	Sterimol/B1: 2.70189	Sterimol/B2: 3.06944	Sterimol/B3: 4.0717
Sterimol/B4: 8.15775	Sterimol/L: 12.5517

Surface and Volume Properties
Accessible surface: 491.836	Positive charged surface: 264.751	Negative charged surface: 221.456	Volume: 262.75
Hydrophobic surface: 364.757	Hydrophilic surface: 127.079

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.