MMsINC Database Search


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MMsINC code: MMs02406625

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O1C(COC1\C=C/c1ccccc1)CCCCO

InChI:

InChI=1/C15H20O3/c16-11-5-4-8-14-12-17-15(18-14)10-9-13-6-2-1-3-7-13/h1-3,6-7,9-10,14-16H,4-5,8,11-12H2/b10-9-/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4152 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -2.58188	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.103953	Sterimol/B1: 2.403	Sterimol/B2: 3.28193	Sterimol/B3: 5.45062
Sterimol/B4: 6.03715	Sterimol/L: 15.6775

Surface and Volume Properties
Accessible surface: 521.231	Positive charged surface: 370.18	Negative charged surface: 151.051	Volume: 257.375
Hydrophobic surface: 437.62	Hydrophilic surface: 83.611

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.