MMsINC Database Search


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MMsINC code: MMs02449388

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(CC3C(C(=C2)C)C(O)CC3(O)C)C(=C)C1=O

InChI:

InChI=1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11-,12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.986 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.70223	SlogP: 1.1822	Reactive groups: 0

Topological Properties
Globularity: 0.429026	Sterimol/B1: 2.00696	Sterimol/B2: 3.70255	Sterimol/B3: 4.76391
Sterimol/B4: 7.28026	Sterimol/L: 10.3211

Surface and Volume Properties
Accessible surface: 433.44	Positive charged surface: 282.898	Negative charged surface: 150.541	Volume: 251.625
Hydrophobic surface: 244.785	Hydrophilic surface: 188.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.