MMsINC Database Search


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MMsINC code: MMs02723939

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.081 kcal/mol

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

Topological Properties
Globularity: 0.0497584	Sterimol/B1: 2.34445	Sterimol/B2: 3.19034	Sterimol/B3: 4.66409
Sterimol/B4: 6.66994	Sterimol/L: 17.8731

Surface and Volume Properties
Accessible surface: 578.72	Positive charged surface: 337.534	Negative charged surface: 241.186	Volume: 314.125
Hydrophobic surface: 523.815	Hydrophilic surface: 54.905

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.