MMsINC Database Search


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MMsINC code: MMs02457336

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

OC1(CC2C(CC1)CCCC2)c1cc(O)c(O)cc1

InChI:

InChI=1/C16H22O3/c17-14-6-5-13(9-15(14)18)16(19)8-7-11-3-1-2-4-12(11)10-16/h5-6,9,11-12,17-19H,1-4,7-8,10H2/t11-,12+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8247 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -3.86198	SlogP: 3.5872	Reactive groups: 0

Topological Properties
Globularity: 0.134539	Sterimol/B1: 3.12002	Sterimol/B2: 3.3654	Sterimol/B3: 4.29894
Sterimol/B4: 5.52071	Sterimol/L: 13.241

Surface and Volume Properties
Accessible surface: 468.849	Positive charged surface: 333.557	Negative charged surface: 135.292	Volume: 260.125
Hydrophobic surface: 344.849	Hydrophilic surface: 124

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.