MMsINC Database Search


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MMsINC code: MMs02714792

Type: Neutral
Formula: C₁₈H₂₀BrNO₄

SMILES:

Brc1cc(cc(OC)c1OCC)CNc1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.342 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -4.7172	SlogP: 4.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0502419	Sterimol/B1: 3.17359	Sterimol/B2: 4.81242	Sterimol/B3: 4.83698
Sterimol/B4: 6.10948	Sterimol/L: 19.7158

Surface and Volume Properties
Accessible surface: 633.156	Positive charged surface: 430.196	Negative charged surface: 202.96	Volume: 337
Hydrophobic surface: 560.817	Hydrophilic surface: 72.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.