MMsINC Database Search


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MMsINC code: MMs03406238

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C/C(O)=O

InChI:

InChI=1/C15H20O4/c1-11(2)8-9-19-13-6-4-12(5-7-15(16)17)10-14(13)18-3/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4532 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.52028	SlogP: 3.2179	Reactive groups: 0

Topological Properties
Globularity: 0.0475297	Sterimol/B1: 2.67832	Sterimol/B2: 3.39186	Sterimol/B3: 5.53561
Sterimol/B4: 6.10125	Sterimol/L: 15.3349

Surface and Volume Properties
Accessible surface: 531.936	Positive charged surface: 378.837	Negative charged surface: 153.099	Volume: 267.625
Hydrophobic surface: 398.729	Hydrophilic surface: 133.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.