MMsINC Database Search


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MMsINC code: MMs02842979

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O1c2c(OC(C)C1CCO)cccc2

InChI:

InChI=1/C11H14O3/c1-8-9(6-7-12)14-11-5-3-2-4-10(11)13-8/h2-5,8-9,12H,6-7H2,1H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7461 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.96092	SlogP: 1.5973	Reactive groups: 0

Topological Properties
Globularity: 0.0508749	Sterimol/B1: 2.43815	Sterimol/B2: 2.77538	Sterimol/B3: 3.03616
Sterimol/B4: 6.78027	Sterimol/L: 12.5272

Surface and Volume Properties
Accessible surface: 402.7	Positive charged surface: 277.552	Negative charged surface: 125.148	Volume: 191.125
Hydrophobic surface: 317.147	Hydrophilic surface: 85.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.