MMsINC Database Search


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MMsINC code: MMs02552642

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1c(C)c(C=O)c(O)c(OC)c1C

InChI:

InChI=1/C11H14O4/c1-6-8(5-12)9(13)11(15-4)7(2)10(6)14-3/h5,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4037 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.45074	SlogP: 1.83874	Reactive groups: 1

Topological Properties
Globularity: 0.0734801	Sterimol/B1: 2.21992	Sterimol/B2: 3.18846	Sterimol/B3: 4.63078
Sterimol/B4: 5.60967	Sterimol/L: 10.8253

Surface and Volume Properties
Accessible surface: 399.926	Positive charged surface: 298.806	Negative charged surface: 101.119	Volume: 203.125
Hydrophobic surface: 297.643	Hydrophilic surface: 102.283

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