MMsINC Database Search


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MMsINC code: MMs02246751

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C)c1c(cccc1OC)C1(O)CCCCC1

InChI:

InChI=1/C14H20O3/c1-16-12-8-6-7-11(13(12)17-2)14(15)9-4-3-5-10-14/h6-8,15H,3-5,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6749 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.7278	SlogP: 3.167	Reactive groups: 0

Topological Properties
Globularity: 0.111002	Sterimol/B1: 2.83764	Sterimol/B2: 4.01665	Sterimol/B3: 4.77008
Sterimol/B4: 5.11725	Sterimol/L: 13.5808

Surface and Volume Properties
Accessible surface: 454.723	Positive charged surface: 366.398	Negative charged surface: 88.3253	Volume: 240.75
Hydrophobic surface: 424.717	Hydrophilic surface: 30.006

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.