MMsINC Database Search


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MMsINC code: MMs03308552

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(CC3OC3(CC(O)\C=C(\C2)/C)C)C(=C)C1=O

InChI:

InChI=1/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6597 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -2.09652	SlogP: 1.7328	Reactive groups: 1

Topological Properties
Globularity: 0.27742	Sterimol/B1: 2.33923	Sterimol/B2: 2.88724	Sterimol/B3: 5.2645
Sterimol/B4: 8.0564	Sterimol/L: 11.2445

Surface and Volume Properties
Accessible surface: 464.341	Positive charged surface: 274.922	Negative charged surface: 189.418	Volume: 256.875
Hydrophobic surface: 293.123	Hydrophilic surface: 171.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.