MMsINC Database Search


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MMsINC code: MMs02509961

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1CC(=O)C(C2CC(/C(=C/C(O)=O)/C)=C(CC12)C)C

InChI:

InChI=1/C15H20O4/c1-8-4-14-12(10(3)13(16)7-19-14)6-11(8)9(2)5-15(17)18/h5,10,12,14H,4,6-7H2,1-3H3,(H,17,18)/b9-5-/t10-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.364 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.96394	SlogP: 2.3478	Reactive groups: 0

Topological Properties
Globularity: 0.210995	Sterimol/B1: 2.53215	Sterimol/B2: 3.74739	Sterimol/B3: 4.36281
Sterimol/B4: 5.86814	Sterimol/L: 12.1327

Surface and Volume Properties
Accessible surface: 468.612	Positive charged surface: 314.946	Negative charged surface: 153.666	Volume: 254.25
Hydrophobic surface: 323.469	Hydrophilic surface: 145.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.