MMsINC Database Search


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MMsINC code: MMs01618290

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)N(Cc1cccc(OC)c1OC)C

InChI:

InChI=1/C17H18BrNO3/c1-19(17(20)12-6-4-8-14(18)10-12)11-13-7-5-9-15(21-2)16(13)22-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.283 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.38407	SlogP: 4.0049	Reactive groups: 0

Topological Properties
Globularity: 0.161034	Sterimol/B1: 2.60355	Sterimol/B2: 3.289	Sterimol/B3: 4.93415
Sterimol/B4: 8.15801	Sterimol/L: 14.6155

Surface and Volume Properties
Accessible surface: 560.394	Positive charged surface: 354.131	Negative charged surface: 206.263	Volume: 312.25
Hydrophobic surface: 529.776	Hydrophilic surface: 30.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.