MMsINC Database Search


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MMsINC code: MMs02356413

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

OC1(CCCCCCC1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H22O3/c17-15(18)14(13-9-5-4-6-10-13)16(19)11-7-2-1-3-8-12-16/h4-6,9-10,14,19H,1-3,7-8,11-12H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.886 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -3.58935	SlogP: 3.3302	Reactive groups: 0

Topological Properties
Globularity: 0.181163	Sterimol/B1: 3.16504	Sterimol/B2: 3.52727	Sterimol/B3: 4.09466
Sterimol/B4: 6.99841	Sterimol/L: 12.6463

Surface and Volume Properties
Accessible surface: 465.472	Positive charged surface: 312.593	Negative charged surface: 152.879	Volume: 261.25
Hydrophobic surface: 374.894	Hydrophilic surface: 90.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02356414
NCID-ZINC01734010