MMsINC Database Search


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MMsINC code: MMs02189423

Type: Neutral
Formula: C₁₂H₂₀O₃

SMILES:

O=C1CCC(CC(O)=O)C1CCCCC

InChI:

InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4334 kcal/mol

Physical Properties
Molecular Weight: 212.289 g/mol	logS: -2.25308	SlogP: 2.6367	Reactive groups: 0

Topological Properties
Globularity: 0.064231	Sterimol/B1: 2.6205	Sterimol/B2: 3.37526	Sterimol/B3: 3.79722
Sterimol/B4: 5.49161	Sterimol/L: 14.5229

Surface and Volume Properties
Accessible surface: 452.921	Positive charged surface: 323.807	Negative charged surface: 129.114	Volume: 221.625
Hydrophobic surface: 304.139	Hydrophilic surface: 148.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02189424
MICROSOURCE-ZINC03978810