MMsINC Database Search


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MMsINC code: MMs02110064

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(CCCCCCCC=C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H22O3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h2,9-12H,1,3-8,13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9421 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -4.67236	SlogP: 4.2902	Reactive groups: 0

Topological Properties
Globularity: 0.0137533	Sterimol/B1: 2.20956	Sterimol/B2: 3.31504	Sterimol/B3: 3.38991
Sterimol/B4: 4.60046	Sterimol/L: 21.0911

Surface and Volume Properties
Accessible surface: 579.874	Positive charged surface: 387.852	Negative charged surface: 192.022	Volume: 279.625
Hydrophobic surface: 424.326	Hydrophilic surface: 155.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02110065
KEYORGANICS-ZINC02383805