MMsINC Database Search


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MMsINC code: MMs02891961

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O1C(OC)c2c(c(OC)c(cc2CO)C)C1=O

InChI:

InChI=1/C12H14O5/c1-6-4-7(5-13)8-9(10(6)15-2)11(14)17-12(8)16-3/h4,12-13H,5H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6375 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.89425	SlogP: 1.67322	Reactive groups: 0

Topological Properties
Globularity: 0.0590745	Sterimol/B1: 2.15934	Sterimol/B2: 3.42594	Sterimol/B3: 4.15849
Sterimol/B4: 6.50827	Sterimol/L: 12.0256

Surface and Volume Properties
Accessible surface: 439.558	Positive charged surface: 327.806	Negative charged surface: 111.753	Volume: 219
Hydrophobic surface: 313.978	Hydrophilic surface: 125.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.