MMsINC Database Search


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MMsINC code: MMs01652580

Type: Neutral
Formula: C₁₈H₁₇BrO₄

SMILES:

Brc1oc(cc1)\C=C\C(OCC(=O)c1cc(C)c(cc1C)C)=O

InChI:

InChI=1/C18H17BrO4/c1-11-8-13(3)15(9-12(11)2)16(20)10-22-18(21)7-5-14-4-6-17(19)23-14/h4-9H,10H2,1-3H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0065 kcal/mol

Physical Properties
Molecular Weight: 377.234 g/mol	logS: -6.94666	SlogP: 4.40666	Reactive groups: 0

Topological Properties
Globularity: 0.00655029	Sterimol/B1: 2.49124	Sterimol/B2: 2.51859	Sterimol/B3: 4.19819
Sterimol/B4: 5.50979	Sterimol/L: 19.5885

Surface and Volume Properties
Accessible surface: 623.337	Positive charged surface: 301.485	Negative charged surface: 321.852	Volume: 320.125
Hydrophobic surface: 548.909	Hydrophilic surface: 74.428

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.