MMsINC Database Search


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MMsINC code: MMs03686254

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

OC(=O)C1C2C1CC\C=C\CCC1C(CC2)C1C(O)=O

InChI:

InChI=1/C16H22O4/c17-15(18)13-9-5-3-1-2-4-6-10-12(8-7-11(9)13)14(10)16(19)20/h1-2,9-14H,3-8H2,(H,17,18)(H,19,20)/b2-1-/t9-,10+,11+,12-,13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9685 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -2.80446	SlogP: 2.7904	Reactive groups: 0

Topological Properties
Globularity: 0.22456	Sterimol/B1: 2.43779	Sterimol/B2: 3.87289	Sterimol/B3: 4.8823
Sterimol/B4: 6.73993	Sterimol/L: 13.0198

Surface and Volume Properties
Accessible surface: 479.865	Positive charged surface: 330.814	Negative charged surface: 149.052	Volume: 276.375
Hydrophobic surface: 291.085	Hydrophilic surface: 188.78

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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

MMs03686255
PUBCHEM-ZINC06360554