MMsINC Database Search


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MMsINC code: MMs03261209

Type: Neutral
Formula: C₁₂H₂₀O₂

SMILES:

OC(=O)CCCCCC1CCCC=C1

InChI:

InChI=1/C12H20O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h3,7,11H,1-2,4-6,8-10H2,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.32688 kcal/mol

Physical Properties
Molecular Weight: 196.29 g/mol	logS: -3.16613	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.043721	Sterimol/B1: 2.58005	Sterimol/B2: 3.15578	Sterimol/B3: 3.38546
Sterimol/B4: 4.63169	Sterimol/L: 15.6428

Surface and Volume Properties
Accessible surface: 453.828	Positive charged surface: 333.719	Negative charged surface: 120.11	Volume: 215.875
Hydrophobic surface: 326.352	Hydrophilic surface: 127.476

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: 1

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Ions/Tautomers related molecules

MMs03261210
PUBCHEM-ZINC05413231