MMsINC Database Search


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MMsINC code: MMs03305463

Type: Neutral
Formula: C₁₂H₂₀O₂

SMILES:

OC(=O)C(CCCC)C=1CCCCC=1

InChI:

InChI=1/C12H20O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h7,11H,2-6,8-9H2,1H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3566 kcal/mol

Physical Properties
Molecular Weight: 196.29 g/mol	logS: -3.30116	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.12562	Sterimol/B1: 3.01576	Sterimol/B2: 3.62854	Sterimol/B3: 3.71129
Sterimol/B4: 5.6222	Sterimol/L: 13.5872

Surface and Volume Properties
Accessible surface: 437.179	Positive charged surface: 326.243	Negative charged surface: 110.936	Volume: 212.25
Hydrophobic surface: 327.773	Hydrophilic surface: 109.406

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

MMs03305464
PUBCHEM-ZINC05554189