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MMsINC code: MMs02900409

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O=C1CCC(CC(O)=O)C1C\C=C\CC

InChI:

InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3+/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7053 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.71566	SlogP: 2.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0808013	Sterimol/B1: 2.82703	Sterimol/B2: 3.38177	Sterimol/B3: 3.71325
Sterimol/B4: 5.82373	Sterimol/L: 13.7452

Surface and Volume Properties
Accessible surface: 450.627	Positive charged surface: 298.921	Negative charged surface: 151.706	Volume: 218.5
Hydrophobic surface: 281.244	Hydrophilic surface: 169.383

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

MMs02900411
PUBCHEM-ZINC02555640