MMsINC Database Search


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MMsINC code: MMs00869209

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

O1c2c(ccc(OCCCC)c2)C(=CC1=O)CCC

InChI:

InChI=1/C16H20O3/c1-3-5-9-18-13-7-8-14-12(6-4-2)10-16(17)19-15(14)11-13/h7-8,10-11H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8958 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -5.22642	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.0245933	Sterimol/B1: 2.70003	Sterimol/B2: 2.91192	Sterimol/B3: 4.1411
Sterimol/B4: 6.45552	Sterimol/L: 16.157

Surface and Volume Properties
Accessible surface: 525.065	Positive charged surface: 346.78	Negative charged surface: 178.285	Volume: 269.375
Hydrophobic surface: 407.92	Hydrophilic surface: 117.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.