MMsINC Database Search


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MMsINC code: MMs00009540

Type: Neutral
Formula: C₁₂H₂₀O₄

SMILES:

OC(=O)CCCCCCCC\C=C\C(O)=O

InChI:

InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.79052 kcal/mol

Physical Properties
Molecular Weight: 228.288 g/mol	logS: -2.9432	SlogP: 2.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0266738	Sterimol/B1: 2.59175	Sterimol/B2: 2.74707	Sterimol/B3: 3.15288
Sterimol/B4: 3.37602	Sterimol/L: 19.8158

Surface and Volume Properties
Accessible surface: 510.856	Positive charged surface: 351.05	Negative charged surface: 159.806	Volume: 234.375
Hydrophobic surface: 299.27	Hydrophilic surface: 211.586

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00009541
ACROSORGANICS-ZINC01586420