MMsINC Database Search


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MMsINC code: MMs00936754

Type: Neutral
Formula: C₁₇H₉BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C=Cc1c2

InChI:

InChI=1/C17H9BrO3/c18-12-4-1-10(2-5-12)14-9-20-16-8-15-11(7-13(14)16)3-6-17(19)21-15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9208 kcal/mol

Physical Properties
Molecular Weight: 341.16 g/mol	logS: -7.7331	SlogP: 4.7945	Reactive groups: 0

Topological Properties
Globularity: 0.036821	Sterimol/B1: 2.23564	Sterimol/B2: 3.82115	Sterimol/B3: 4.06146
Sterimol/B4: 5.21821	Sterimol/L: 16.2857

Surface and Volume Properties
Accessible surface: 509.667	Positive charged surface: 202.497	Negative charged surface: 302.037	Volume: 271.75
Hydrophobic surface: 428.613	Hydrophilic surface: 81.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.