MMsINC Database Search


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MMsINC code: MMs01744136

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C(C)(C)C1COc1c2OC(=O)C=Cc2cc2c1occ2

InChI:

InChI=1/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1091 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -5.21261	SlogP: 2.9212	Reactive groups: 1

Topological Properties
Globularity: 0.0686809	Sterimol/B1: 2.78588	Sterimol/B2: 4.04664	Sterimol/B3: 5.55727
Sterimol/B4: 6.6442	Sterimol/L: 13.585

Surface and Volume Properties
Accessible surface: 518.148	Positive charged surface: 276.987	Negative charged surface: 235.732	Volume: 265.25
Hydrophobic surface: 417.047	Hydrophilic surface: 101.101

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.