MMsINC Database Search


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MMsINC code: MMs00186886

Type: Neutral
Formula: C₁₈H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)-c1oc(cc1)\C=C\C(=O)N1CCCCC1

InChI:

InChI=1/C18H18BrNO2/c19-15-6-4-14(5-7-15)17-10-8-16(22-17)9-11-18(21)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2255 kcal/mol

Physical Properties
Molecular Weight: 360.251 g/mol	logS: -5.92213	SlogP: 4.7348	Reactive groups: 0

Topological Properties
Globularity: 0.0174323	Sterimol/B1: 2.94845	Sterimol/B2: 3.12901	Sterimol/B3: 4.23838
Sterimol/B4: 6.96467	Sterimol/L: 17.5446

Surface and Volume Properties
Accessible surface: 593.992	Positive charged surface: 322.709	Negative charged surface: 271.283	Volume: 313.625
Hydrophobic surface: 557.137	Hydrophilic surface: 36.855

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.