MMsINC Database Search


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MMsINC code: MMs02310028

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(C)c1c(cccc1OC)CCO

InChI:

InChI=1/C10H14O3/c1-12-9-5-3-4-8(6-7-11)10(9)13-2/h3-5,11H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3281 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.31813	SlogP: 1.23857	Reactive groups: 0

Topological Properties
Globularity: 0.118578	Sterimol/B1: 2.32842	Sterimol/B2: 3.7761	Sterimol/B3: 4.73418
Sterimol/B4: 5.07813	Sterimol/L: 12.0601

Surface and Volume Properties
Accessible surface: 391.609	Positive charged surface: 310.493	Negative charged surface: 81.1155	Volume: 187.125
Hydrophobic surface: 326.53	Hydrophilic surface: 65.079

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.