MMsINC Database Search


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MMsINC code: MMs02715949

Type: Neutral
Formula: C₁₆H₁₆BrNO₄

SMILES:

Brc1cc(CNc2cc3OCCOc3cc2)c(O)c(OC)c1

InChI:

InChI=1/C16H16BrNO4/c1-20-15-7-11(17)6-10(16(15)19)9-18-12-2-3-13-14(8-12)22-5-4-21-13/h2-3,6-8,18-19H,4-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0776 kcal/mol

Physical Properties
Molecular Weight: 366.211 g/mol	logS: -3.97766	SlogP: 3.813	Reactive groups: 0

Topological Properties
Globularity: 0.0576831	Sterimol/B1: 2.36962	Sterimol/B2: 3.09446	Sterimol/B3: 4.84748
Sterimol/B4: 6.52181	Sterimol/L: 17.2164

Surface and Volume Properties
Accessible surface: 573.177	Positive charged surface: 361.326	Negative charged surface: 211.851	Volume: 299
Hydrophobic surface: 491.432	Hydrophilic surface: 81.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.