MMsINC Database Search


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MMsINC code: MMs00855775

Type: Neutral
Formula: C₁₆H₁₇BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OC(C(OCC)=O)C)C(OC)=O

InChI:

InChI=1/C16H17BrO6/c1-5-21-15(18)9(3)23-13-6-10-12(7-11(13)17)22-8(2)14(10)16(19)20-4/h6-7,9H,5H2,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6549 kcal/mol

Physical Properties
Molecular Weight: 385.21 g/mol	logS: -5.72869	SlogP: 3.62072	Reactive groups: 0

Topological Properties
Globularity: 0.0523612	Sterimol/B1: 2.55675	Sterimol/B2: 4.2854	Sterimol/B3: 4.40918
Sterimol/B4: 8.5791	Sterimol/L: 16.6545

Surface and Volume Properties
Accessible surface: 613.944	Positive charged surface: 353.009	Negative charged surface: 256.072	Volume: 313
Hydrophobic surface: 490.506	Hydrophilic surface: 123.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.