MMsINC Database Search


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MMsINC code: MMs00674199

Type: Neutral
Formula: C₂₁H₁₉BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1ccc(cc1)C(OC)=O)C(OCC)=O

InChI:

InChI=1/C21H19BrO6/c1-4-26-21(24)19-12(2)28-17-10-16(22)18(9-15(17)19)27-11-13-5-7-14(8-6-13)20(23)25-3/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1014 kcal/mol

Physical Properties
Molecular Weight: 447.281 g/mol	logS: -7.14294	SlogP: 5.31242	Reactive groups: 0

Topological Properties
Globularity: 0.0402273	Sterimol/B1: 2.50503	Sterimol/B2: 2.93718	Sterimol/B3: 4.54335
Sterimol/B4: 10.6483	Sterimol/L: 19.4978

Surface and Volume Properties
Accessible surface: 716.322	Positive charged surface: 403.97	Negative charged surface: 307.108	Volume: 373.625
Hydrophobic surface: 603.698	Hydrophilic surface: 112.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.