MMsINC Database Search


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MMsINC code: MMs02316157

Type: Neutral
Formula: C₁₆H₂₈O₂

SMILES:

OC(=O)CCCCCCCCCCC1CCC=C1

InChI:

InChI=1/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.80612 kcal/mol

Physical Properties
Molecular Weight: 252.398 g/mol	logS: -5.22701	SlogP: 4.9382	Reactive groups: 0

Topological Properties
Globularity: 0.0205258	Sterimol/B1: 2.59241	Sterimol/B2: 3.22856	Sterimol/B3: 3.40116
Sterimol/B4: 3.52312	Sterimol/L: 21.4331

Surface and Volume Properties
Accessible surface: 587.028	Positive charged surface: 446.404	Negative charged surface: 140.624	Volume: 287
Hydrophobic surface: 453.821	Hydrophilic surface: 133.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs02316158
NCID-ZINC01682402