MMsINC Database Search


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MMsINC code: MMs03129247

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)CCCCCC

InChI:

InChI=1/C14H20O3/c1-3-4-5-6-7-13(16)11-8-9-12(15)10(2)14(11)17/h8-9,15,17H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6959 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.39637	SlogP: 3.55932	Reactive groups: 0

Topological Properties
Globularity: 0.0177434	Sterimol/B1: 2.49327	Sterimol/B2: 2.53639	Sterimol/B3: 3.67628
Sterimol/B4: 4.75207	Sterimol/L: 17.0807

Surface and Volume Properties
Accessible surface: 503.007	Positive charged surface: 359.368	Negative charged surface: 143.638	Volume: 247.25
Hydrophobic surface: 374.235	Hydrophilic surface: 128.772

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.