MMsINC Database Search


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MMsINC code: MMs03257670

Type: Neutral
Formula: C₂₁H₁₉BrO₄

SMILES:

Brc1cc(ccc1)C(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)=O

InChI:

InChI=1/C21H19BrO4/c1-12(2)17-10-18-15(9-20(23)26-19(18)7-13(17)3)11-25-21(24)14-5-4-6-16(22)8-14/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.69 kcal/mol

Physical Properties
Molecular Weight: 415.283 g/mol	logS: -8.02533	SlogP: 5.04032	Reactive groups: 0

Topological Properties
Globularity: 0.025449	Sterimol/B1: 3.59028	Sterimol/B2: 3.63628	Sterimol/B3: 5.23845
Sterimol/B4: 5.78325	Sterimol/L: 17.5131

Surface and Volume Properties
Accessible surface: 639.48	Positive charged surface: 306.128	Negative charged surface: 333.352	Volume: 357
Hydrophobic surface: 491.66	Hydrophilic surface: 147.82

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.