MMsINC Database Search


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MMsINC code: MMs02102126

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

Oc1cc(ccc1C(C)(C)C)CCC(OC)=O

InChI:

InChI=1/C14H20O3/c1-14(2,3)11-7-5-10(9-12(11)15)6-8-13(16)17-4/h5,7,9,15H,6,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1854 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.05418	SlogP: 2.79527	Reactive groups: 1

Topological Properties
Globularity: 0.0659523	Sterimol/B1: 2.08409	Sterimol/B2: 3.44811	Sterimol/B3: 3.68055
Sterimol/B4: 5.65344	Sterimol/L: 15.6519

Surface and Volume Properties
Accessible surface: 486.868	Positive charged surface: 341.678	Negative charged surface: 145.19	Volume: 247.375
Hydrophobic surface: 360.041	Hydrophilic surface: 126.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.