MMsINC Database Search


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MMsINC code: MMs02642331

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C(C)(C)C1COC1=CC(Oc2c1cc1c(occ1)c2)=O

InChI:

InChI=1/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1221 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -5.24864	SlogP: 2.8867	Reactive groups: 1

Topological Properties
Globularity: 0.0159068	Sterimol/B1: 2.52002	Sterimol/B2: 3.03019	Sterimol/B3: 3.65449
Sterimol/B4: 7.86047	Sterimol/L: 15.7272

Surface and Volume Properties
Accessible surface: 516.944	Positive charged surface: 272.9	Negative charged surface: 238.131	Volume: 261.5
Hydrophobic surface: 409.28	Hydrophilic surface: 107.664

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.