MMsINC Database Search


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MMsINC code: MMs01834407

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CC=C)c1ccc(cc1OC)CO

InChI:

InChI=1/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h3-5,7,12H,1,6,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0459 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.75289	SlogP: 2.0187	Reactive groups: 0

Topological Properties
Globularity: 0.0359613	Sterimol/B1: 2.43458	Sterimol/B2: 2.51484	Sterimol/B3: 2.86956
Sterimol/B4: 7.47854	Sterimol/L: 13.9394

Surface and Volume Properties
Accessible surface: 437.07	Positive charged surface: 307.163	Negative charged surface: 129.907	Volume: 201.375
Hydrophobic surface: 298.212	Hydrophilic surface: 138.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.