MMsINC Database Search


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MMsINC code: MMs02396512

Type: Neutral
Formula: C₁₈H₁₇BrO₆

SMILES:

Brc1c(O)c(C(=O)\C=C(/O)\c2ccc(OC)cc2)c(OC)cc1OC

InChI:

InChI=1/C18H17BrO6/c1-23-11-6-4-10(5-7-11)12(20)8-13(21)16-14(24-2)9-15(25-3)17(19)18(16)22/h4-9,20,22H,1-3H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.614 kcal/mol

Physical Properties
Molecular Weight: 409.232 g/mol	logS: -4.51717	SlogP: 3.9623	Reactive groups: 1

Topological Properties
Globularity: 0.106049	Sterimol/B1: 3.07087	Sterimol/B2: 3.11448	Sterimol/B3: 6.03957
Sterimol/B4: 6.45392	Sterimol/L: 17.757

Surface and Volume Properties
Accessible surface: 627.538	Positive charged surface: 400.95	Negative charged surface: 226.588	Volume: 333.125
Hydrophobic surface: 523.494	Hydrophilic surface: 104.044

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02396515 NCID-ZINC04715455	MMs02396516 NCID-ZINC04715455	MMs02396513 NCID-ZINC04715455
MMs02396514 NCID-ZINC04715455