MMsINC Database Search


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MMsINC code: MMs03507989

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O1C(OCC1C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3/t7-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7011 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.68893	SlogP: 1.9302	Reactive groups: 0

Topological Properties
Globularity: 0.0462821	Sterimol/B1: 2.41971	Sterimol/B2: 3.45323	Sterimol/B3: 4.20759
Sterimol/B4: 4.63035	Sterimol/L: 12.7187

Surface and Volume Properties
Accessible surface: 427.249	Positive charged surface: 320.61	Negative charged surface: 106.639	Volume: 200.25
Hydrophobic surface: 330.342	Hydrophilic surface: 96.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.