MMsINC Database Search


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MMsINC code: MMs02723938

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(cc1)C(NC(=O)c1cccc(OC)c1OC)C

InChI:

InChI=1/C17H18BrNO3/c1-11(12-7-9-13(18)10-8-12)19-17(20)14-5-4-6-15(21-2)16(14)22-3/h4-11H,1-3H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8132 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.81727	SlogP: 4.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0695814	Sterimol/B1: 2.05199	Sterimol/B2: 3.78556	Sterimol/B3: 5.85442
Sterimol/B4: 6.14892	Sterimol/L: 17.7971

Surface and Volume Properties
Accessible surface: 587.392	Positive charged surface: 345.694	Negative charged surface: 241.698	Volume: 313.5
Hydrophobic surface: 534.269	Hydrophilic surface: 53.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.