MMsINC Database Search


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MMsINC code: MMs03522652

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CC=C)c1c(O)c(C)c(O)cc1C

InChI:

InChI=1/C11H14O3/c1-4-5-14-11-7(2)6-9(12)8(3)10(11)13/h4,6,12-13H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5139 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.52853	SlogP: 2.27944	Reactive groups: 0

Topological Properties
Globularity: 0.0531547	Sterimol/B1: 2.20908	Sterimol/B2: 2.40982	Sterimol/B3: 3.04577
Sterimol/B4: 6.44683	Sterimol/L: 12.7731

Surface and Volume Properties
Accessible surface: 420.286	Positive charged surface: 272.677	Negative charged surface: 147.609	Volume: 197.5
Hydrophobic surface: 277.393	Hydrophilic surface: 142.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.