MMsINC Database Search


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MMsINC code: MMs01666958

Type: Neutral
Formula: C₁₈H₂₀BrNO₄

SMILES:

Brc1ccccc1OCC(=O)c1cc(n(CCC(OC)=O)c1C)C

InChI:

InChI=1/C18H20BrNO4/c1-12-10-14(13(2)20(12)9-8-18(22)23-3)16(21)11-24-17-7-5-4-6-15(17)19/h4-7,10H,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9991 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -3.879	SlogP: 3.95864	Reactive groups: 1

Topological Properties
Globularity: 0.026871	Sterimol/B1: 2.23775	Sterimol/B2: 2.81139	Sterimol/B3: 4.01192
Sterimol/B4: 8.26706	Sterimol/L: 19.8812

Surface and Volume Properties
Accessible surface: 631.753	Positive charged surface: 360.005	Negative charged surface: 271.747	Volume: 340.625
Hydrophobic surface: 553.247	Hydrophilic surface: 78.506

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.