MMsINC Database Search


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MMsINC code: MMs00860559

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

Brc1cc2C=C(C(Oc3cc(C)c(cc3)C)=O)C(Oc2cc1)=O

InChI:

InChI=1/C18H13BrO4/c1-10-3-5-14(7-11(10)2)22-17(20)15-9-12-8-13(19)4-6-16(12)23-18(15)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0989 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -6.95932	SlogP: 3.97394	Reactive groups: 0

Topological Properties
Globularity: 0.0497317	Sterimol/B1: 2.86754	Sterimol/B2: 3.03417	Sterimol/B3: 4.16189
Sterimol/B4: 4.96756	Sterimol/L: 17.9575

Surface and Volume Properties
Accessible surface: 572.254	Positive charged surface: 261.606	Negative charged surface: 310.649	Volume: 305.375
Hydrophobic surface: 485.714	Hydrophilic surface: 86.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.