MMsINC Database Search


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MMsINC code: MMs03246211

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C=C(C(OC(C)(C)C)=O)C1=O)cc1c(occ1)c2

InChI:

InChI=1/C16H14O5/c1-16(2,3)21-15(18)11-7-10-6-9-4-5-19-12(9)8-13(10)20-14(11)17/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1124 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -5.61572	SlogP: 3.0769	Reactive groups: 0

Topological Properties
Globularity: 0.0349715	Sterimol/B1: 2.30819	Sterimol/B2: 2.9759	Sterimol/B3: 4.91765
Sterimol/B4: 4.92715	Sterimol/L: 16.7707

Surface and Volume Properties
Accessible surface: 505.548	Positive charged surface: 278.197	Negative charged surface: 221.622	Volume: 262.5
Hydrophobic surface: 364.206	Hydrophilic surface: 141.342

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.