MMsINC Database Search


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MMsINC code: MMs00702377

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

OC(=O)C1C\C(\CCC1C(O)=O)=C\CC=C(C)C

InChI:

InChI=1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7361 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.33124	SlogP: 2.8546	Reactive groups: 0

Topological Properties
Globularity: 0.110117	Sterimol/B1: 2.17831	Sterimol/B2: 4.0517	Sterimol/B3: 4.17465
Sterimol/B4: 5.48667	Sterimol/L: 14.939

Surface and Volume Properties
Accessible surface: 487.526	Positive charged surface: 341.493	Negative charged surface: 146.033	Volume: 249.375
Hydrophobic surface: 319.138	Hydrophilic surface: 168.388

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

MMs00702378
CHEMBRIDGE-ZINC02100009