MMsINC Database Search


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MMsINC code: MMs00543455

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1CCOc2c1cc(cc2)C(O)CC

InChI:

InChI=1/C11H14O3/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7,9,12H,2,5-6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4414 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.93448	SlogP: 1.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0633565	Sterimol/B1: 2.66609	Sterimol/B2: 2.67117	Sterimol/B3: 3.70476
Sterimol/B4: 5.05446	Sterimol/L: 12.9972

Surface and Volume Properties
Accessible surface: 400.012	Positive charged surface: 287.434	Negative charged surface: 112.578	Volume: 190.875
Hydrophobic surface: 318.867	Hydrophilic surface: 81.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.