MMsINC Database Search


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MMsINC code: MMs01547886

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₃

SMILES:

Brc1ccc(cc1)C(NC(=O)COC(=O)c1n(ccc1)C)C

InChI:

InChI=1/C16H17BrN2O3/c1-11(12-5-7-13(17)8-6-12)18-15(20)10-22-16(21)14-4-3-9-19(14)2/h3-9,11H,10H2,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6382 kcal/mol

Physical Properties
Molecular Weight: 365.227 g/mol	logS: -3.61483	SlogP: 3.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0445528	Sterimol/B1: 2.19313	Sterimol/B2: 2.50066	Sterimol/B3: 5.29848
Sterimol/B4: 5.66676	Sterimol/L: 19.4127

Surface and Volume Properties
Accessible surface: 595.275	Positive charged surface: 312.98	Negative charged surface: 282.295	Volume: 310.625
Hydrophobic surface: 475.944	Hydrophilic surface: 119.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.