MMsINC Database Search


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MMsINC code: MMs02492062

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(C)c1c(cccc1OC)\C=C(\CCCCC)/C=O

InChI:

InChI=1/C16H22O3/c1-4-5-6-8-13(12-17)11-14-9-7-10-15(18-2)16(14)19-3/h7,9-12H,4-6,8H2,1-3H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7835 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -4.0754	SlogP: 3.8664	Reactive groups: 1

Topological Properties
Globularity: 0.0518873	Sterimol/B1: 2.64934	Sterimol/B2: 2.92879	Sterimol/B3: 3.48496
Sterimol/B4: 7.8427	Sterimol/L: 14.6476

Surface and Volume Properties
Accessible surface: 525.779	Positive charged surface: 396.855	Negative charged surface: 128.924	Volume: 276.5
Hydrophobic surface: 433.087	Hydrophilic surface: 92.692

Pharmacophoric Properties
Hydrogen bond donors: 0	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.