MMsINC Database Search


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MMsINC code: MMs02351761

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O1c2c(OC1)cc(\C=C\CO)c(OC)c2OC

InChI:

InChI=1/C12H14O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-4,6,13H,5,7H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0763 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.71758	SlogP: 1.438	Reactive groups: 0

Topological Properties
Globularity: 0.0838672	Sterimol/B1: 2.05913	Sterimol/B2: 2.50908	Sterimol/B3: 4.35864
Sterimol/B4: 7.86427	Sterimol/L: 13.0674

Surface and Volume Properties
Accessible surface: 461.579	Positive charged surface: 366.154	Negative charged surface: 95.4244	Volume: 221.5
Hydrophobic surface: 319.076	Hydrophilic surface: 142.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.